1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide

C30H32F2N4O — CID 175834066

About 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide

1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide (PubChem CID 175834066) has the molecular formula C30H32F2N4O and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide
• PubChem CID: 175834066
• Molecular Formula: C30H32F2N4O
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide
• SMILES: CC#Cc1ccc(C(=O)NC2CC3(CCC3)C2)c2c1cnn2[C@H](C)c1ccc(N2CCC(F)(F)C2)cc1
• InChI: InChI=1S/C30H32F2N4O/c1-3-5-22-8-11-25(28(37)34-23-16-29(17-23)12-4-13-29)27-26(22)18-33-36(27)20(2)21-6-9-24(10-7-21)35-15-14-30(31,32)19-35/h6-11,18,20,23H,4,12-17,19H2,1-2H3,(H,34,37)/t20-/m1/s1
• InChIKey: OOWDDKAGOYKFHT-HXUWFJFHSA-N
• XLogP: 5.92
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide?

The IUPAC name of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide (CID 175834066) is 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide?

The canonical SMILES for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide is CC#Cc1ccc(C(=O)NC2CC3(CCC3)C2)c2c1cnn2[C@H](C)c1ccc(N2CCC(F)(F)C2)cc1.

What is the InChIKey of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide?

The InChIKey is OOWDDKAGOYKFHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32F2N4O/c1-3-5-22-8-11-25(28(37)34-23-16-29(17-23)12-4-13-29)27-26(22)18-33-36(27)20(2)21-6-9-24(10-7-21)35-15-14-30(31,32)19-35/h6-11,18,20,23H,4,12-17,19H2,1-2H3,(H,34,37)/t20-/m1/s1.

What are the key properties of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide?

1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide is sourced from PubChem (CID 175834066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).