N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C30H26F3N3O2 — CID 118357818

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 118357818) has the molecular formula C30H26F3N3O2 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 118357818
• Molecular Formula: C30H26F3N3O2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: CC1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)C=CC1F
• InChI: InChI=1S/C30H26F3N3O2/c1-17-9-19(4-6-26(17)33)24-3-2-8-34-30(24)28(12-18-10-21(31)14-22(32)11-18)36-29(38)13-20-16-35-27-7-5-23(37)15-25(20)27/h2-11,14-17,26,28,35,37H,12-13H2,1H3,(H,36,38)/t17?,26?,28-/m0/s1
• InChIKey: NWFUCCVZWPNIBM-GEVSQINTSA-N
• XLogP: 6.12
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 118357818) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is CC1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)C=CC1F.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is NWFUCCVZWPNIBM-GEVSQINTSA-N. The full InChI is InChI=1S/C30H26F3N3O2/c1-17-9-19(4-6-26(17)33)24-3-2-8-34-30(24)28(12-18-10-21(31)14-22(32)11-18)36-29(38)13-20-16-35-27-7-5-23(37)15-25(20)27/h2-11,14-17,26,28,35,37H,12-13H2,1H3,(H,36,38)/t17?,26?,28-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 517.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118357818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).