N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide

C35H32F4N4O4 — CID 140879219

About N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide

N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide (PubChem CID 140879219) has the molecular formula C35H32F4N4O4 and a molecular weight of 648.66 g/mol. Its IUPAC name is N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide
• PubChem CID: 140879219
• Molecular Formula: C35H32F4N4O4
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.24
• IUPAC Name: N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide
• SMILES: COCn1nc(-c2ccc(F)cc2)cc1-c1c(F)cccc1C(=O)N[C@@H]([C@@H](COCc1ccccc1)OC)C(F)(F)c1ccccn1
• InChI: InChI=1S/C35H32F4N4O4/c1-45-22-43-29(19-28(42-43)24-14-16-25(36)17-15-24)32-26(11-8-12-27(32)37)34(44)41-33(35(38,39)31-13-6-7-18-40-31)30(46-2)21-47-20-23-9-4-3-5-10-23/h3-19,30,33H,20-22H2,1-2H3,(H,41,44)/t30-,33+/m1/s1
• InChIKey: KVBOAWSMSTXGGO-NDKRRWIDSA-N
• XLogP: 6.62
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide?

The IUPAC name of N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide (CID 140879219) is N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide.

What is the SMILES notation for N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide?

The canonical SMILES for N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide is COCn1nc(-c2ccc(F)cc2)cc1-c1c(F)cccc1C(=O)N[C@@H]([C@@H](COCc1ccccc1)OC)C(F)(F)c1ccccn1.

What is the InChIKey of N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide?

The InChIKey is KVBOAWSMSTXGGO-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H32F4N4O4/c1-45-22-43-29(19-28(42-43)24-14-16-25(36)17-15-24)32-26(11-8-12-27(32)37)34(44)41-33(35(38,39)31-13-6-7-18-40-31)30(46-2)21-47-20-23-9-4-3-5-10-23/h3-19,30,33H,20-22H2,1-2H3,(H,41,44)/t30-,33+/m1/s1.

What are the key properties of N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide?

N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide has a molecular weight of 648.66 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1,1-difluoro-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 140879219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).