cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane

C31H35FN6O2 — CID 145234491

About cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane

cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane (PubChem CID 145234491) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane
• PubChem CID: 145234491
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane
• SMILES: CC.CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(N(Cc2ccc(OC)cc2)C(=O)[C@H]2C[C@H]2F)n1
• InChI: InChI=1S/C29H29FN6O2.C2H6/c1-5-20-9-6-19(15-31)12-24(20)35(3)26-14-25-27(32-17-34(25)2)28(33-26)36(29(37)22-13-23(22)30)16-18-7-10-21(38-4)11-8-18;1-2/h6-12,14,17,22-23H,5,13,16H2,1-4H3;1-2H3/t22-,23+;/m0./s1
• InChIKey: VVFMMMUKSKHLBV-PEADMDKFSA-N
• XLogP: 6.10
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane?

The IUPAC name of cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane (CID 145234491) is cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane.

What is the SMILES notation for cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane?

The canonical SMILES for cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane is CC.CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(N(Cc2ccc(OC)cc2)C(=O)[C@H]2C[C@H]2F)n1.

What is the InChIKey of cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane?

The InChIKey is VVFMMMUKSKHLBV-PEADMDKFSA-N. The full InChI is InChI=1S/C29H29FN6O2.C2H6/c1-5-20-9-6-19(15-31)12-24(20)35(3)26-14-25-27(32-17-34(25)2)28(33-26)36(29(37)22-13-23(22)30)16-18-7-10-21(38-4)11-8-18;1-2/h6-12,14,17,22-23H,5,13,16H2,1-4H3;1-2H3/t22-,23+;/m0./s1.

What are the key properties of cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane?

cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane has a molecular weight of 542.66 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 145234491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).