N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide

C33H40ClFN4O2 — CID 177340422

About N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide

N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide (PubChem CID 177340422) has the molecular formula C33H40ClFN4O2 and a molecular weight of 579.16 g/mol. Its IUPAC name is N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide
• PubChem CID: 177340422
• Molecular Formula: C33H40ClFN4O2
• Molecular Weight: 579.16 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide
• SMILES: CCC(C)C(=O)NC1(CC)CCN(C2CCc3cc(-c4cccc(-c5c(F)ccc(N)c5C)c4Cl)nc(OC)c32)C1
• InChI: InChI=1S/C33H40ClFN4O2/c1-6-19(3)31(40)38-33(7-2)15-16-39(18-33)27-14-11-21-17-26(37-32(41-5)29(21)27)22-9-8-10-23(30(22)34)28-20(4)25(36)13-12-24(28)35/h8-10,12-13,17,19,27H,6-7,11,14-16,18,36H2,1-5H3,(H,38,40)
• InChIKey: COYYPBRZOIISBE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.16
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide?

The IUPAC name of N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide (CID 177340422) is N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide.

What is the SMILES notation for N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide?

The canonical SMILES for N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide is CCC(C)C(=O)NC1(CC)CCN(C2CCc3cc(-c4cccc(-c5c(F)ccc(N)c5C)c4Cl)nc(OC)c32)C1.

What is the InChIKey of N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide?

The InChIKey is COYYPBRZOIISBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN4O2/c1-6-19(3)31(40)38-33(7-2)15-16-39(18-33)27-14-11-21-17-26(37-32(41-5)29(21)27)22-9-8-10-23(30(22)34)28-20(4)25(36)13-12-24(28)35/h8-10,12-13,17,19,27H,6-7,11,14-16,18,36H2,1-5H3,(H,38,40).

What are the key properties of N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide?

N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide has a molecular weight of 579.16 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-(3-amino-6-fluoro-2-methylphenyl)-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-ethylpyrrolidin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 177340422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).