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

C29H23F3N6O — CID 89451030

IUPAC5-[5-[(3,3-difluoropyrrolidin-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)C4)c3)cc12
InChIInChI=1S/C29H23F3N6O/c30-22-3-1-2-20(11-22)25-7-5-23(15-34-25)35-28(39)27-24-12-19(4-6-26(24)36-37-27)21-10-18(13-33-14-21)16-38-9-8-29(31,32)17-38/h1-7,10-15H,8-9,16-17H2,(H,35,39)(H,36,37)
InChIKeyMPXMSXWSSDYFCH-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.92
Rot. Bonds6

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451030) has the molecular formula C29H23F3N6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89451030
Molecular FormulaC29H23F3N6O
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-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)C4)c3)cc12
InChIInChI=1S/C29H23F3N6O/c30-22-3-1-2-20(11-22)25-7-5-23(15-34-25)35-28(39)27-24-12-19(4-6-26(24)36-37-27)21-10-18(13-33-14-21)16-38-9-8-29(31,32)17-38/h1-7,10-15H,8-9,16-17H2,(H,35,39)(H,36,37)
InChIKeyMPXMSXWSSDYFCH-UHFFFAOYSA-N
XLogP5.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.92
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-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451030) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-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)C4)c3)cc12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is MPXMSXWSSDYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O/c30-22-3-1-2-20(11-22)25-7-5-23(15-34-25)35-28(39)27-24-12-19(4-6-26(24)36-37-27)21-10-18(13-33-14-21)16-38-9-8-29(31,32)17-38/h1-7,10-15H,8-9,16-17H2,(H,35,39)(H,36,37).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.92, 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-(3-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).