N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C29H31ClF5N9O5 — CID 155098059

IUPACN-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCOC1CN(C(=O)NC2CNCC2O)CC1NC(=O)c1ccc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)cc1Cl
InChIInChI=1S/C29H31ClF5N9O5/c1-42-19(15-10-44(22-6-28(22,31)32)41-23(15)29(33,34)35)8-37-24(42)26(47)38-13-3-4-14(16(30)5-13)25(46)39-18-11-43(12-21(18)49-2)27(48)40-17-7-36-9-20(17)45/h3-5,8,10,17-18,20-22,36,45H,6-7,9,11-12H2,1-2H3,(H,38,47)(H,39,46)(H,40,48)
InChIKeyDWZIIGPXNUVHNG-UHFFFAOYSA-N
MW716.07 g/mol
LogP2.26
Rot. Bonds8

About N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098059) has the molecular formula C29H31ClF5N9O5 and a molecular weight of 716.07 g/mol. Its IUPAC name is N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID155098059
Molecular FormulaC29H31ClF5N9O5
Molecular Weight716.07 g/mol
Exact Mass715.21
IUPAC NameN-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCOC1CN(C(=O)NC2CNCC2O)CC1NC(=O)c1ccc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)cc1Cl
InChIInChI=1S/C29H31ClF5N9O5/c1-42-19(15-10-44(22-6-28(22,31)32)41-23(15)29(33,34)35)8-37-24(42)26(47)38-13-3-4-14(16(30)5-13)25(46)39-18-11-43(12-21(18)49-2)27(48)40-17-7-36-9-20(17)45/h3-5,8,10,17-18,20-22,36,45H,6-7,9,11-12H2,1-2H3,(H,38,47)(H,39,46)(H,40,48)
InChIKeyDWZIIGPXNUVHNG-UHFFFAOYSA-N
XLogP2.26
TPSA167.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.07
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

(1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155098040
[(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate
CID 155098726
(1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155120532
(1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155614937
(1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155098153
6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 155119255
4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
CID 155098240
5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]imidazole-2-carboxamide
CID 155098220
N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098397
N-[4-[(3-aminocyclobutyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098272
(1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170267241
N-[4-[(3-aminocyclobutyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098485

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098059) is N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is COC1CN(C(=O)NC2CNCC2O)CC1NC(=O)c1ccc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is DWZIIGPXNUVHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF5N9O5/c1-42-19(15-10-44(22-6-28(22,31)32)41-23(15)29(33,34)35)8-37-24(42)26(47)38-13-3-4-14(16(30)5-13)25(46)39-18-11-43(12-21(18)49-2)27(48)40-17-7-36-9-20(17)45/h3-5,8,10,17-18,20-22,36,45H,6-7,9,11-12H2,1-2H3,(H,38,47)(H,39,46)(H,40,48).
What are the key properties of N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 716.07 g/mol, XLogP of 2.26, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[1-[(4-hydroxypyrrolidin-3-yl)carbamoyl]-4-methoxypyrrolidin-3-yl]carbamoyl]phenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).