5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide

C27H28F2N6O3S — CID 89458457

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C27H28F2N6O3S/c1-17(2)39(37,38)24-6-4-21(15-31-24)32-26(36)25-22-12-19(3-5-23(22)33-34-25)20-11-18(13-30-14-20)16-35-9-7-27(28,29)8-10-35/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyWAXVKLAGHJUMRK-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.69
Rot. Bonds7

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89458457) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89458457
Molecular FormulaC27H28F2N6O3S
Molecular Weight554.62 g/mol
Exact Mass554.19
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C27H28F2N6O3S/c1-17(2)39(37,38)24-6-4-21(15-31-24)32-26(36)25-22-12-19(3-5-23(22)33-34-25)20-11-18(13-30-14-20)16-35-9-7-27(28,29)8-10-35/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyWAXVKLAGHJUMRK-UHFFFAOYSA-N
XLogP4.69
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89458457) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide is CC(C)S(=O)(=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-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is WAXVKLAGHJUMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-17(2)39(37,38)24-6-4-21(15-31-24)32-26(36)25-22-12-19(3-5-23(22)33-34-25)20-11-18(13-30-14-20)16-35-9-7-27(28,29)8-10-35/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-propan-2-ylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89458457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).