5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide

C27H28F2N6O — CID 89459121

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide (PubChem CID 89459121) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide
• PubChem CID: 89459121
• Molecular Formula: C27H28F2N6O
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide
• SMILES: CN(C)Cc1cccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)c1
• InChI: InChI=1S/C27H28F2N6O/c1-34(2)15-18-4-3-5-22(11-18)31-26(36)25-23-12-20(6-7-24(23)32-33-25)21-10-19(13-30-14-21)16-35-9-8-27(28,29)17-35/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,31,36)(H,32,33)
• InChIKey: FTHDXUUIEYFAHB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide (CID 89459121) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide is CN(C)Cc1cccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)c1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide?

The InChIKey is FTHDXUUIEYFAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-34(2)15-18-4-3-5-22(11-18)31-26(36)25-23-12-20(6-7-24(23)32-33-25)21-10-19(13-30-14-21)16-35-9-8-27(28,29)17-35/h3-7,10-14H,8-9,15-17H2,1-2H3,(H,31,36)(H,32,33).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[3-[(dimethylamino)methyl]phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89459121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).