5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C30H33F2N7O2 — CID 89469121

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C30H33F2N7O2/c1-3-22(4-2)35-28(40)26-8-6-23(17-34-26)36-29(41)27-24-14-20(5-7-25(24)37-38-27)21-13-19(15-33-16-21)18-39-11-9-30(31,32)10-12-39/h5-8,13-17,22H,3-4,9-12,18H2,1-2H3,(H,35,40)(H,36,41)(H,37,38)
InChIKeyLXCRVVIBTLZHKL-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.42
Rot. Bonds9

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89469121) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89469121
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C30H33F2N7O2/c1-3-22(4-2)35-28(40)26-8-6-23(17-34-26)36-29(41)27-24-14-20(5-7-25(24)37-38-27)21-13-19(15-33-16-21)18-39-11-9-30(31,32)10-12-39/h5-8,13-17,22H,3-4,9-12,18H2,1-2H3,(H,35,40)(H,36,41)(H,37,38)
InChIKeyLXCRVVIBTLZHKL-UHFFFAOYSA-N
XLogP5.42
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89469121) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is LXCRVVIBTLZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-3-22(4-2)35-28(40)26-8-6-23(17-34-26)36-29(41)27-24-14-20(5-7-25(24)37-38-27)21-13-19(15-33-16-21)18-39-11-9-30(31,32)10-12-39/h5-8,13-17,22H,3-4,9-12,18H2,1-2H3,(H,35,40)(H,36,41)(H,37,38).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89469121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).