tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C68H73ClF6N10O8 — CID 164999745

IUPACtert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC#C[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4.C23H20ClF3N4O2.C11H17NO2/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4;1-14-2-3-17(29-22(32)15-4-5-28-19(10-15)23(25,26)27)13-18(14)16-11-20(24)30-21(12-16)31-6-8-33-9-7-31;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43);2-5,10-13H,6-9H2,1H3,(H,29,32);1,9H,6-8H2,2-4H3/t27-;;9-/m0.1/s1
InChIKeyIBRBUKCRITUMSR-AMJJVOKZSA-N
MW1307.83 g/mol
LogP13.54
Rot. Bonds8

About tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164999745) has the molecular formula C68H73ClF6N10O8 and a molecular weight of 1307.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID164999745
Molecular FormulaC68H73ClF6N10O8
Molecular Weight1307.83 g/mol
Exact Mass1306.52
IUPAC Nametert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC#C[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C34H36F3N5O4.C23H20ClF3N4O2.C11H17NO2/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4;1-14-2-3-17(29-22(32)15-4-5-28-19(10-15)23(25,26)27)13-18(14)16-11-20(24)30-21(12-16)31-6-8-33-9-7-31;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43);2-5,10-13H,6-9H2,1H3,(H,29,32);1,9H,6-8H2,2-4H3/t27-;;9-/m0.1/s1
InChIKeyIBRBUKCRITUMSR-AMJJVOKZSA-N
XLogP13.54
TPSA193.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.83
LogP ≤ 513.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

N-(3-(2-chloro-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90456747
tert-butyl N-[1-[4-(5-amino-2-methylphenyl)-6-chloro-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)piperidine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate;3-(2,6-dichloro-4-pyridinyl)-4-methylaniline
CID 158310533
tert-butyl N-[1-[4-(5-amino-2-methylphenyl)-6-chloro-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[6-chloro-4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)piperidine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate;3-(2,6-dichloro-4-pyridinyl)-4-methylaniline
CID 160100520
N-[3-[2-(4-amino-4-methylpiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;tert-butyl N-[4-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-(oxan-4-yl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 161296330
tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;ethane
CID 163255617
tert-butyl N-methyl-N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate
CID 163255618
tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255631
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645
tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 163255648
tert-butyl N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 163255660
tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
CID 163255666
tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate
CID 163255679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164999745) is tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C#C[C@@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H]2CCCN2C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is IBRBUKCRITUMSR-AMJJVOKZSA-N. The full InChI is InChI=1S/C34H36F3N5O4.C23H20ClF3N4O2.C11H17NO2/c1-22-7-8-26(40-31(43)23-11-12-38-29(19-23)34(35,36)37)21-28(22)24-18-25(39-30(20-24)41-14-16-45-17-15-41)9-10-27-6-5-13-42(27)32(44)46-33(2,3)4;1-14-2-3-17(29-22(32)15-4-5-28-19(10-15)23(25,26)27)13-18(14)16-11-20(24)30-21(12-16)31-6-8-33-9-7-31;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h7-8,11-12,18-21,27H,5-6,13-17H2,1-4H3,(H,40,43);2-5,10-13H,6-9H2,1H3,(H,29,32);1,9H,6-8H2,2-4H3/t27-;;9-/m0.1/s1.
What are the key properties of tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1307.83 g/mol, XLogP of 13.54, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethynylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164999745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).