N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C56H55F4N11O8 — CID 159265459

IUPACN-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C29H30N6O4.C27H25F4N5O4/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2;1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t20-;17-/m11/s1
InChIKeyKXARJYBNJRBIHZ-GPIYMFQDSA-N
MW1086.12 g/mol
LogP8.17
Rot. Bonds14

About N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 159265459) has the molecular formula C56H55F4N11O8 and a molecular weight of 1086.12 g/mol. Its IUPAC name is N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID159265459
Molecular FormulaC56H55F4N11O8
Molecular Weight1086.12 g/mol
Exact Mass1085.42
IUPAC NameN-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C29H30N6O4.C27H25F4N5O4/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2;1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t20-;17-/m11/s1
InChIKeyKXARJYBNJRBIHZ-GPIYMFQDSA-N
XLogP8.17
TPSA244.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.12
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-[2-[2-[2-[2-[[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]pyrazolo[1,5-a]pyridin-5-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 57402366
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-[2-[2-[2-[2-[[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]pyrazolo[1,5-a]pyridin-5-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 57398875
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide
CID 155562023
US10807952, Cmp No. 56
CID 135221622
US10138229, Example 25
CID 73053058
US12473304, Example 583
CID 156828744
US12473304, Example 32
CID 156828797
US12473304, Example 566
CID 156828843
US12473304, Example 215
CID 156828859
US12473304, Example 560
CID 156828919
US12473304, Example 573
CID 156829012
US12473304, Example 569
CID 156829018

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 159265459) is N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1.
What is the InChIKey of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KXARJYBNJRBIHZ-GPIYMFQDSA-N. The full InChI is InChI=1S/C29H30N6O4.C27H25F4N5O4/c1-4-26(36)34-13-7-9-20(16-34)35-17-21(28(30)37)27(32-35)19-11-12-22(25(15-19)39-3)31-29(38)24-14-18-8-5-6-10-23(18)33(24)2;1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h4-6,8,10-12,14-15,17,20H,1,7,9,13,16H2,2-3H3,(H2,30,37)(H,31,38);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t20-;17-/m11/s1.
What are the key properties of N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1086.12 g/mol, XLogP of 8.17, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-carbamoyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 159265459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).