N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide

C27H29F3N4O2 — CID 70654631

About N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654631) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70654631
• Molecular Formula: C27H29F3N4O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COCCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@@H](N)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C27H29F3N4O2/c1-15-9-17(13-18(31)10-15)19-5-7-32-14-24(19)34-27(35)23-4-3-20(28)26(33-23)25-21(29)11-16(6-8-36-2)12-22(25)30/h3-5,7,11-12,14-15,17-18H,6,8-10,13,31H2,1-2H3,(H,34,35)/t15-,17+,18+/m0/s1
• InChIKey: SQQPMAPERSSJMY-CGTJXYLNSA-N
• XLogP: 5.23
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70654631) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is COCCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@@H](N)C3)ccc2F)c(F)c1.

What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is SQQPMAPERSSJMY-CGTJXYLNSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-15-9-17(13-18(31)10-15)19-5-7-32-14-24(19)34-27(35)23-4-3-20(28)26(33-23)25-21(29)11-16(6-8-36-2)12-22(25)30/h3-5,7,11-12,14-15,17-18H,6,8-10,13,31H2,1-2H3,(H,34,35)/t15-,17+,18+/m0/s1.

What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).