N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide

C25H27F4N5O3 — CID 73438302

About N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73438302) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73438302
• Molecular Formula: C25H27F4N5O3
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COC(C)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)ccc2F)c(F)c1
• InChI: InChI=1S/C25H27F4N5O3/c1-12(36-3)13-8-15(27)22(16(28)9-13)23-14(26)4-6-19(32-23)25(35)33-20-10-31-34(2)24(20)21-7-5-18(30)17(29)11-37-21/h4,6,8-10,12,17-18,21H,5,7,11,30H2,1-3H3,(H,33,35)/t12?,17-,18+,21-/m0/s1
• InChIKey: BHHJQFWYTNSQFW-LWNAWRDLSA-N
• XLogP: 4.38
• TPSA: 104.29 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	521.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73438302) is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is COC(C)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)ccc2F)c(F)c1.

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

The InChIKey is BHHJQFWYTNSQFW-LWNAWRDLSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c1-12(36-3)13-8-15(27)22(16(28)9-13)23-14(26)4-6-19(32-23)25(35)33-20-10-31-34(2)24(20)21-7-5-18(30)17(29)11-37-21/h4,6,8-10,12,17-18,21H,5,7,11,30H2,1-3H3,(H,33,35)/t12?,17-,18+,21-/m0/s1.

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

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).