5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide

C29H31F2N7O2 — CID 118381933

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381933) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 118381933
• Molecular Formula: C29H31F2N7O2
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: CN1CCC(Oc2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)ccn2)CC1
• InChI: InChI=1S/C29H31F2N7O2/c1-37-9-5-23(6-10-37)40-26-14-22(4-8-33-26)34-28(39)27-24-13-20(2-3-25(24)35-36-27)21-12-19(15-32-16-21)17-38-11-7-29(30,31)18-38/h2-4,8,12-16,23H,5-7,9-11,17-18H2,1H3,(H,35,36)(H,33,34,39)
• InChIKey: BGBGAWXWEKXIQU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide (CID 118381933) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide is CN1CCC(Oc2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)ccn2)CC1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is BGBGAWXWEKXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-37-9-5-23(6-10-37)40-26-14-22(4-8-33-26)34-28(39)27-24-13-20(2-3-25(24)35-36-27)21-12-19(15-32-16-21)17-38-11-7-29(30,31)18-38/h2-4,8,12-16,23H,5-7,9-11,17-18H2,1H3,(H,35,36)(H,33,34,39).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).