5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide

C31H36F2N6O2 — CID 123467495

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide (PubChem CID 123467495) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide
• PubChem CID: 123467495
• Molecular Formula: C31H36F2N6O2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide
• SMILES: CCC(CC)CCC(=O)c1ccc(NC(=O)C2NNc3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc32)cn1
• InChI: InChI=1S/C31H36F2N6O2/c1-3-20(4-2)5-10-28(40)27-9-7-24(17-35-27)36-30(41)29-25-14-22(6-8-26(25)37-38-29)23-13-21(15-34-16-23)18-39-12-11-31(32,33)19-39/h6-9,13-17,20,29,37-38H,3-5,10-12,18-19H2,1-2H3,(H,36,41)
• InChIKey: TYPKZZCVZNWLCF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
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-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide (CID 123467495) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide is CCC(CC)CCC(=O)c1ccc(NC(=O)C2NNc3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc32)cn1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide?

The InChIKey is TYPKZZCVZNWLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-3-20(4-2)5-10-28(40)27-9-7-24(17-35-27)36-30(41)29-25-14-22(6-8-26(25)37-38-29)23-13-21(15-34-16-23)18-39-12-11-31(32,33)19-39/h6-9,13-17,20,29,37-38H,3-5,10-12,18-19H2,1-2H3,(H,36,41).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 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-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 123467495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).