5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide

C29H31F2N7O — CID 162612769

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide (PubChem CID 162612769) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide
• PubChem CID: 162612769
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide
• SMILES: O=C(NCc1ccc(CN2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
• InChI: InChI=1S/C29H31F2N7O/c30-29(31)7-10-38(19-29)17-21-11-23(16-32-13-21)22-4-6-26-25(12-22)27(36-35-26)28(39)34-15-20-3-5-24(33-14-20)18-37-8-1-2-9-37/h3-6,11-14,16H,1-2,7-10,15,17-19H2,(H,34,39)(H,35,36)
• InChIKey: NQPHXAXTPZITDA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide (CID 162612769) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide is O=C(NCc1ccc(CN2CCCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide?

The InChIKey is NQPHXAXTPZITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c30-29(31)7-10-38(19-29)17-21-11-23(16-32-13-21)22-4-6-26-25(12-22)27(36-35-26)28(39)34-15-20-3-5-24(33-14-20)18-37-8-1-2-9-37/h3-6,11-14,16H,1-2,7-10,15,17-19H2,(H,34,39)(H,35,36).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 162612769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).