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

C29H24F2N6O — CID 89450462

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C29H24F2N6O/c30-29(31)10-11-37(18-29)17-19-12-22(15-32-14-19)21-6-8-26-24(13-21)27(36-35-26)28(38)34-23-7-9-25(33-16-23)20-4-2-1-3-5-20/h1-9,12-16H,10-11,17-18H2,(H,34,38)(H,35,36)
InChIKeyRWMNLLIUIACQHG-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.78
Rot. Bonds6

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89450462) has the molecular formula C29H24F2N6O and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89450462
Molecular FormulaC29H24F2N6O
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C29H24F2N6O/c30-29(31)10-11-37(18-29)17-19-12-22(15-32-14-19)21-6-8-26-24(13-21)27(36-35-26)28(38)34-23-7-9-25(33-16-23)20-4-2-1-3-5-20/h1-9,12-16H,10-11,17-18H2,(H,34,38)(H,35,36)
InChIKeyRWMNLLIUIACQHG-UHFFFAOYSA-N
XLogP5.78
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89450462) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(-c2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is RWMNLLIUIACQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O/c30-29(31)10-11-37(18-29)17-19-12-22(15-32-14-19)21-6-8-26-24(13-21)27(36-35-26)28(38)34-23-7-9-25(33-16-23)20-4-2-1-3-5-20/h1-9,12-16H,10-11,17-18H2,(H,34,38)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).