N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

C28H22ClF5N4O2 — CID 135215924

About N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (PubChem CID 135215924) has the molecular formula C28H22ClF5N4O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
• PubChem CID: 135215924
• Molecular Formula: C28H22ClF5N4O2
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClF5N4O2/c29-18-5-3-17(4-6-18)21-2-1-8-35-26(21)23(12-16-10-19(30)13-20(31)11-16)36-25(39)14-38-24-7-9-40-15-22(24)27(37-38)28(32,33)34/h1-6,8,10-11,13,23H,7,9,12,14-15H2,(H,36,39)/t23-/m0/s1
• InChIKey: AVSKTCWKIKCOOX-QHCPKHFHSA-N
• XLogP: 6.07
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (CID 135215924) is N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1.

What is the InChIKey of N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?

The InChIKey is AVSKTCWKIKCOOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22ClF5N4O2/c29-18-5-3-17(4-6-18)21-2-1-8-35-26(21)23(12-16-10-19(30)13-20(31)11-16)36-25(39)14-38-24-7-9-40-15-22(24)27(37-38)28(32,33)34/h1-6,8,10-11,13,23H,7,9,12,14-15H2,(H,36,39)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide has a molecular weight of 576.95 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is sourced from PubChem (CID 135215924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).