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

C30H25F3N6O — CID 89450563

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(F)c2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C30H25F3N6O/c31-23-3-1-2-21(13-23)26-7-5-24(17-35-26)36-29(40)28-25-14-20(4-6-27(25)37-38-28)22-12-19(15-34-16-22)18-39-10-8-30(32,33)9-11-39/h1-7,12-17H,8-11,18H2,(H,36,40)(H,37,38)
InChIKeyNPHBNHMVUOHZSJ-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.31
Rot. Bonds6

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450563) has the molecular formula C30H25F3N6O and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450563
Molecular FormulaC30H25F3N6O
Molecular Weight542.57 g/mol
Exact Mass542.20
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(F)c2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C30H25F3N6O/c31-23-3-1-2-21(13-23)26-7-5-24(17-35-26)36-29(40)28-25-14-20(4-6-27(25)37-38-28)22-12-19(15-34-16-22)18-39-10-8-30(32,33)9-11-39/h1-7,12-17H,8-11,18H2,(H,36,40)(H,37,38)
InChIKeyNPHBNHMVUOHZSJ-UHFFFAOYSA-N
XLogP6.31
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450563) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(-c2cccc(F)c2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is NPHBNHMVUOHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O/c31-23-3-1-2-21(13-23)26-7-5-24(17-35-26)36-29(40)28-25-14-20(4-6-27(25)37-38-28)22-12-19(15-34-16-22)18-39-10-8-30(32,33)9-11-39/h1-7,12-17H,8-11,18H2,(H,36,40)(H,37,38).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).