5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide

C24H22F2N6O3S — CID 89451074

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C24H22F2N6O3S/c1-36(34,35)21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h2-5,8-12H,6-7,13-14H2,1H3,(H,29,33)(H,30,31)
InChIKeyHVVNMXOZRVKOBC-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.52
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89451074) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89451074
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C24H22F2N6O3S/c1-36(34,35)21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h2-5,8-12H,6-7,13-14H2,1H3,(H,29,33)(H,30,31)
InChIKeyHVVNMXOZRVKOBC-UHFFFAOYSA-N
XLogP3.52
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89451074) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is HVVNMXOZRVKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-36(34,35)21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h2-5,8-12H,6-7,13-14H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 3.52, 6 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-(6-methylsulfonyl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).