[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium

C31H28ClF2N8O3+ — CID 123647267

IUPAC[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
SMILESN#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cccc3[nH]cnc23)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C31H27ClF2N8O3/c32-22-5-2-1-4-21(22)29(30(44)39-20-10-13-31(33,34)14-11-20)41(24-7-3-6-23-28(24)38-18-37-23)42(45)26-8-9-27(43)40(26)25-16-19(17-35)12-15-36-25/h1-7,12,15-16,18,20,26,29H,8-11,13-14H2,(H-,37,38,39,44)/p+1
InChIKeyFTSSWRLBFRZVIQ-UHFFFAOYSA-O
MW634.07 g/mol
LogP5.57
Rot. Bonds8

About [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium

[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium (PubChem CID 123647267) has the molecular formula C31H28ClF2N8O3+ and a molecular weight of 634.07 g/mol. Its IUPAC name is [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium.

Molecular Properties

Compound Name[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
PubChem CID123647267
Molecular FormulaC31H28ClF2N8O3+
Molecular Weight634.07 g/mol
Exact Mass633.19
IUPAC Name[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
SMILESN#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cccc3[nH]cnc23)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C31H27ClF2N8O3/c32-22-5-2-1-4-21(22)29(30(44)39-20-10-13-31(33,34)14-11-20)41(24-7-3-6-23-28(24)38-18-37-23)42(45)26-8-9-27(43)40(26)25-16-19(17-35)12-15-36-25/h1-7,12,15-16,18,20,26,29H,8-11,13-14H2,(H-,37,38,39,44)/p+1
InChIKeyFTSSWRLBFRZVIQ-UHFFFAOYSA-O
XLogP5.57
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The IUPAC name of [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium (CID 123647267) is [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium.
What is the SMILES notation for [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The canonical SMILES for [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium is N#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cccc3[nH]cnc23)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1.
What is the InChIKey of [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The InChIKey is FTSSWRLBFRZVIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClF2N8O3/c32-22-5-2-1-4-21(22)29(30(44)39-20-10-13-31(33,34)14-11-20)41(24-7-3-6-23-28(24)38-18-37-23)42(45)26-8-9-27(43)40(26)25-16-19(17-35)12-15-36-25/h1-7,12,15-16,18,20,26,29H,8-11,13-14H2,(H-,37,38,39,44)/p+1.
What are the key properties of [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
[1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium has a molecular weight of 634.07 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1H-benzimidazol-4-yl-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium is sourced from PubChem (CID 123647267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).