N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide

C27H28F2N6O2 — CID 139581518

About N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide

N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (PubChem CID 139581518) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
• PubChem CID: 139581518
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
• SMILES: COc1cccc(F)c1-c1nc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC[C@H]2CN)ccc1F
• InChI: InChI=1S/C27H28F2N6O2/c1-15-31-25-21(34(15)2)12-11-19(26(25)35-13-5-6-16(35)14-30)33-27(36)20-10-9-18(29)24(32-20)23-17(28)7-4-8-22(23)37-3/h4,7-12,16H,5-6,13-14,30H2,1-3H3,(H,33,36)/t16-/m0/s1
• InChIKey: SVAQREGKCDFLEJ-INIZCTEOSA-N
• XLogP: 4.41
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide (CID 139581518) is N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is COc1cccc(F)c1-c1nc(C(=O)Nc2ccc3c(nc(C)n3C)c2N2CCC[C@H]2CN)ccc1F.

What is the InChIKey of N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?

The InChIKey is SVAQREGKCDFLEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15-31-25-21(34(15)2)12-11-19(26(25)35-13-5-6-16(35)14-30)33-27(36)20-10-9-18(29)24(32-20)23-17(28)7-4-8-22(23)37-3/h4,7-12,16H,5-6,13-14,30H2,1-3H3,(H,33,36)/t16-/m0/s1.

What are the key properties of N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide?

N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 139581518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).