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

C31H28F3N3O — CID 71204379

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 71204379) has the molecular formula C31H28F3N3O and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• PubChem CID: 71204379
• Molecular Formula: C31H28F3N3O
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• SMILES: CC1=CC(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)=C[C@H](C)C1
• InChI: InChI=1S/C31H28F3N3O/c1-18-8-19(2)10-21(9-18)26-4-3-7-35-31(26)29(13-20-11-24(33)15-25(34)12-20)37-30(38)14-22-17-36-28-6-5-23(32)16-27(22)28/h3-7,9-12,15-18,29,36H,8,13-14H2,1-2H3,(H,37,38)/t18-,29+/m1/s1
• InChIKey: ZBKNXCVDJQDENB-LBEKAKSKSA-N
• XLogP: 6.99
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 71204379) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is CC1=CC(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)=C[C@H](C)C1.

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

The InChIKey is ZBKNXCVDJQDENB-LBEKAKSKSA-N. The full InChI is InChI=1S/C31H28F3N3O/c1-18-8-19(2)10-21(9-18)26-4-3-7-35-31(26)29(13-20-11-24(33)15-25(34)12-20)37-30(38)14-22-17-36-28-6-5-23(32)16-27(22)28/h3-7,9-12,15-18,29,36H,8,13-14H2,1-2H3,(H,37,38)/t18-,29+/m1/s1.

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 515.58 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[(3R)-3,5-dimethylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71204379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).