tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C66H82Cl3F9N10O6 — CID 158437544

IUPACtert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCNCC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)O)n(C(C)C)c1C(F)(F)F
InChIInChI=1S/C28H38ClF3N4O3.C23H30ClF3N4O.C15H14ClF3N2O2/c1-16(2)36-22(21(17(3)23(36)28(30,31)32)19-11-10-18(29)14-33-19)24(37)34(9)20-12-13-35(15-27(20,7)8)25(38)39-26(4,5)6;1-13(2)31-19(21(32)30(6)17-9-10-28-12-22(17,4)5)18(14(3)20(31)23(25,26)27)16-8-7-15(24)11-29-16;1-7(2)21-12(14(22)23)11(8(3)13(21)15(17,18)19)10-5-4-9(16)6-20-10/h10-11,14,16,20H,12-13,15H2,1-9H3;7-8,11,13,17,28H,9-10,12H2,1-6H3;4-7H,1-3H3,(H,22,23)
InChIKeyHCKMZIBKPYGTBU-UHFFFAOYSA-N
MW1388.79 g/mol
LogP17.60
Rot. Bonds11

About tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 158437544) has the molecular formula C66H82Cl3F9N10O6 and a molecular weight of 1388.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID158437544
Molecular FormulaC66H82Cl3F9N10O6
Molecular Weight1388.79 g/mol
Exact Mass1386.53
IUPAC Nametert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCNCC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)O)n(C(C)C)c1C(F)(F)F
InChIInChI=1S/C28H38ClF3N4O3.C23H30ClF3N4O.C15H14ClF3N2O2/c1-16(2)36-22(21(17(3)23(36)28(30,31)32)19-11-10-18(29)14-33-19)24(37)34(9)20-12-13-35(15-27(20,7)8)25(38)39-26(4,5)6;1-13(2)31-19(21(32)30(6)17-9-10-28-12-22(17,4)5)18(14(3)20(31)23(25,26)27)16-8-7-15(24)11-29-16;1-7(2)21-12(14(22)23)11(8(3)13(21)15(17,18)19)10-5-4-9(16)6-20-10/h10-11,14,16,20H,12-13,15H2,1-9H3;7-8,11,13,17,28H,9-10,12H2,1-6H3;4-7H,1-3H3,(H,22,23)
InChIKeyHCKMZIBKPYGTBU-UHFFFAOYSA-N
XLogP17.60
TPSA172.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.79
LogP ≤ 517.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-methyl-3-pyridinyl)methanamine;methane;bis([5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 157556258
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157948252
acetic acid;5-(4-acetylpiperazin-1-yl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;5-(4-acetylpiperazin-1-yl)pyridine-2-carboxylic acid;(6-chloro-5-fluoro-3-pyridinyl)methanamine;bis([5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine);palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 161118514
tert-butyl 4-[[3-(4-chlorophenyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(4-chlorophenyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 161745953
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;2-chloro-5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-6-methylindolizine-7-carboxylic acid;hydrochloride
CID 157338670
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
CID 157407417
tert-butyl 4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)indolizine-7-carboxamide;6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 157541853
3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;2-chloro-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 158363022
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;1-chloro-4-fluorobenzene;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
CID 159188255
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid;3-[[(3S)-pyrrolidin-3-yl]methyl]isoquinoline;hydrochloride
CID 159522069
6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 159574432
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;5-chloro-2-fluoropyridine;N-[4-[(3S)-3-[(5-chloro-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
CID 161102028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 158437544) is tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)N(C)C2CCNCC2(C)C)n(C(C)C)c1C(F)(F)F.Cc1c(-c2ccc(Cl)cn2)c(C(=O)O)n(C(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is HCKMZIBKPYGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF3N4O3.C23H30ClF3N4O.C15H14ClF3N2O2/c1-16(2)36-22(21(17(3)23(36)28(30,31)32)19-11-10-18(29)14-33-19)24(37)34(9)20-12-13-35(15-27(20,7)8)25(38)39-26(4,5)6;1-13(2)31-19(21(32)30(6)17-9-10-28-12-22(17,4)5)18(14(3)20(31)23(25,26)27)16-8-7-15(24)11-29-16;1-7(2)21-12(14(22)23)11(8(3)13(21)15(17,18)19)10-5-4-9(16)6-20-10/h10-11,14,16,20H,12-13,15H2,1-9H3;7-8,11,13,17,28H,9-10,12H2,1-6H3;4-7H,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 1388.79 g/mol, XLogP of 17.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carbonyl]-methylamino]-3,3-dimethylpiperidine-1-carboxylate;3-(5-chloro-2-pyridinyl)-N-(3,3-dimethylpiperidin-4-yl)-N,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(5-chloro-2-pyridinyl)-4-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 158437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).