N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide

C30H34FN3O — CID 170004275

About N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide

N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide (PubChem CID 170004275) has the molecular formula C30H34FN3O and a molecular weight of 471.62 g/mol. Its IUPAC name is N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide
• PubChem CID: 170004275
• Molecular Formula: C30H34FN3O
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.27
• IUPAC Name: N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide
• SMILES: CC12CCC(NC(=O)c3cnccc3F)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12
• InChI: InChI=1S/C30H34FN3O/c1-29-12-9-21(34-28(35)23-18-33-15-11-27(23)31)16-20(29)5-6-22-25-8-7-24(19-4-3-14-32-17-19)30(25,2)13-10-26(22)29/h3-5,7,11,14-15,17-18,21-22,25-26H,6,8-10,12-13,16H2,1-2H3,(H,34,35)
• InChIKey: TVVXPAIGGSBECA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide?

The IUPAC name of N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide (CID 170004275) is N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide.

What is the SMILES notation for N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide?

The canonical SMILES for N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide is CC12CCC(NC(=O)c3cnccc3F)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12.

What is the InChIKey of N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide?

The InChIKey is TVVXPAIGGSBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O/c1-29-12-9-21(34-28(35)23-18-33-15-11-27(23)31)16-20(29)5-6-22-25-8-7-24(19-4-3-14-32-17-19)30(25,2)13-10-26(22)29/h3-5,7,11,14-15,17-18,21-22,25-26H,6,8-10,12-13,16H2,1-2H3,(H,34,35).

What are the key properties of N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide?

N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)-4-fluoropyridine-3-carboxamide is sourced from PubChem (CID 170004275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).