N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide

C21H21ClF3N7O3 — CID 129164679

IUPACN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCNC3)n2)CC1
InChIInChI=1S/C21H21ClF3N7O3/c22-14-7-12(1-2-17(14)35-21(23,24)25)8-15(19(34)30-20(11-26)4-5-20)29-18(33)16-10-28-32(31-16)13-3-6-27-9-13/h1-2,7,10,13,15,27H,3-6,8-9H2,(H,29,33)(H,30,34)/t13?,15-/m0/s1
InChIKeyYTWAAFXYVRVTTR-WUJWULDRSA-N
MW511.89 g/mol
LogP1.88
Rot. Bonds8

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide (PubChem CID 129164679) has the molecular formula C21H21ClF3N7O3 and a molecular weight of 511.89 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide
PubChem CID129164679
Molecular FormulaC21H21ClF3N7O3
Molecular Weight511.89 g/mol
Exact Mass511.13
IUPAC NameN-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide
SMILESN#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCNC3)n2)CC1
InChIInChI=1S/C21H21ClF3N7O3/c22-14-7-12(1-2-17(14)35-21(23,24)25)8-15(19(34)30-20(11-26)4-5-20)29-18(33)16-10-28-32(31-16)13-3-6-27-9-13/h1-2,7,10,13,15,27H,3-6,8-9H2,(H,29,33)(H,30,34)/t13?,15-/m0/s1
InChIKeyYTWAAFXYVRVTTR-WUJWULDRSA-N
XLogP1.88
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide (CID 129164679) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3CCNC3)n2)CC1.
What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide?
The InChIKey is YTWAAFXYVRVTTR-WUJWULDRSA-N. The full InChI is InChI=1S/C21H21ClF3N7O3/c22-14-7-12(1-2-17(14)35-21(23,24)25)8-15(19(34)30-20(11-26)4-5-20)29-18(33)16-10-28-32(31-16)13-3-6-27-9-13/h1-2,7,10,13,15,27H,3-6,8-9H2,(H,29,33)(H,30,34)/t13?,15-/m0/s1.
What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide?
N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide has a molecular weight of 511.89 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-2-pyrrolidin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 129164679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).