[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium

C29H26ClF3N7O3+ — CID 123588285

IUPAC[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
SMILESN#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cncc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C29H25ClF3N7O3/c30-23-4-2-1-3-22(23)27(28(42)37-20-7-10-29(32,33)11-8-20)39(21-14-19(31)16-35-17-21)40(43)25-5-6-26(41)38(25)24-13-18(15-34)9-12-36-24/h1-4,9,12-14,16-17,20,25,27H,5-8,10-11H2/p+1
InChIKeyBUKXNSUGWMEMHP-UHFFFAOYSA-O
MW613.02 g/mol
LogP5.23
Rot. Bonds8

About [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium

[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium (PubChem CID 123588285) has the molecular formula C29H26ClF3N7O3+ and a molecular weight of 613.02 g/mol. Its IUPAC name is [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium.

Molecular Properties

Compound Name[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
PubChem CID123588285
Molecular FormulaC29H26ClF3N7O3+
Molecular Weight613.02 g/mol
Exact Mass612.17
IUPAC Name[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium
SMILESN#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cncc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1
InChIInChI=1S/C29H25ClF3N7O3/c30-23-4-2-1-3-22(23)27(28(42)37-20-7-10-29(32,33)11-8-20)39(21-14-19(31)16-35-17-21)40(43)25-5-6-26(41)38(25)24-13-18(15-34)9-12-36-24/h1-4,9,12-14,16-17,20,25,27H,5-8,10-11H2/p+1
InChIKeyBUKXNSUGWMEMHP-UHFFFAOYSA-O
XLogP5.23
TPSA122.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The IUPAC name of [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium (CID 123588285) is [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium.
What is the SMILES notation for [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The canonical SMILES for [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium is N#Cc1ccnc(N2C(=O)CCC2[N+](=O)N(c2cncc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2Cl)c1.
What is the InChIKey of [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
The InChIKey is BUKXNSUGWMEMHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25ClF3N7O3/c30-23-4-2-1-3-22(23)27(28(42)37-20-7-10-29(32,33)11-8-20)39(21-14-19(31)16-35-17-21)40(43)25-5-6-26(41)38(25)24-13-18(15-34)9-12-36-24/h1-4,9,12-14,16-17,20,25,27H,5-8,10-11H2/p+1.
What are the key properties of [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium?
[[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium has a molecular weight of 613.02 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-(5-fluoro-3-pyridinyl)amino]-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]-oxoazanium is sourced from PubChem (CID 123588285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).