N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide

C27H29FN4O — CID 68757022

About N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide (PubChem CID 68757022) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide
• PubChem CID: 68757022
• Molecular Formula: C27H29FN4O
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide
• SMILES: CCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)c1ccncc1
• InChI: InChI=1S/C27H29FN4O/c1-3-22(31-27(33)18-10-12-29-13-11-18)14-19-4-5-20-15-25-24(17(2)26(19)20)16-30-32(25)23-8-6-21(28)7-9-23/h6-13,16-17,19,22H,3-5,14-15H2,1-2H3,(H,31,33)/t17-,19+,22?/m0/s1
• InChIKey: NHLBMYPCYMZKKU-IQOYXIRXSA-N
• XLogP: 5.37
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide (CID 68757022) is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide is CCC(C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2)NC(=O)c1ccncc1.

What is the InChIKey of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide?

The InChIKey is NHLBMYPCYMZKKU-IQOYXIRXSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-3-22(31-27(33)18-10-12-29-13-11-18)14-19-4-5-20-15-25-24(17(2)26(19)20)16-30-32(25)23-8-6-21(28)7-9-23/h6-13,16-17,19,22H,3-5,14-15H2,1-2H3,(H,31,33)/t17-,19+,22?/m0/s1.

What are the key properties of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide?

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 68757022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).