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

C22H20ClF4N5O2 — CID 90072295

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 90072295) has the molecular formula C22H20ClF4N5O2 and a molecular weight of 497.88 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 90072295
• Molecular Formula: C22H20ClF4N5O2
• Molecular Weight: 497.88 g/mol
• Exact Mass: 497.12
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C22H20ClF4N5O2/c1-32-21(18-5-3-15(28)14(27)9-34-18)17(8-29-32)31-22(33)16-4-2-11(24)20(30-16)19-12(25)6-10(23)7-13(19)26/h2,4,6-8,14-15,18H,3,5,9,28H2,1H3,(H,31,33)/t14-,15-,18+/m1/s1
• InChIKey: IBKROVZWAKVKCS-RKVPGOIHSA-N
• XLogP: 4.32
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.88
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 90072295) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

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

The InChIKey is IBKROVZWAKVKCS-RKVPGOIHSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2/c1-32-21(18-5-3-15(28)14(27)9-34-18)17(8-29-32)31-22(33)16-4-2-11(24)20(30-16)19-12(25)6-10(23)7-13(19)26/h2,4,6-8,14-15,18H,3,5,9,28H2,1H3,(H,31,33)/t14-,15-,18+/m1/s1.

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 497.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90072295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).