N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide

C23H16Cl2F2N4O — CID 166869367

About N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide

N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 166869367) has the molecular formula C23H16Cl2F2N4O and a molecular weight of 473.31 g/mol. Its IUPAC name is N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 166869367
• Molecular Formula: C23H16Cl2F2N4O
• Molecular Weight: 473.31 g/mol
• Exact Mass: 472.07
• IUPAC Name: N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(c1cc(F)cc(F)c1)N(Cc1cccnc1)[C@@H](c1cn[nH]c1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H16Cl2F2N4O/c24-17-3-4-20(21(25)8-17)22(16-11-29-30-12-16)31(13-14-2-1-5-28-10-14)23(32)15-6-18(26)9-19(27)7-15/h1-12,22H,13H2,(H,29,30)/t22-/m0/s1
• InChIKey: YAJZSPSPXXOJCM-QFIPXVFZSA-N
• XLogP: 5.82
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.31
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide (CID 166869367) is N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide is O=C(c1cc(F)cc(F)c1)N(Cc1cccnc1)[C@@H](c1cn[nH]c1)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is YAJZSPSPXXOJCM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H16Cl2F2N4O/c24-17-3-4-20(21(25)8-17)22(16-11-29-30-12-16)31(13-14-2-1-5-28-10-14)23(32)15-6-18(26)9-19(27)7-15/h1-12,22H,13H2,(H,29,30)/t22-/m0/s1.

What are the key properties of N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide?

N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 473.31 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(2,4-dichlorophenyl)-(1H-pyrazol-4-yl)methyl]-3,5-difluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 166869367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).