5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide

C24H21F2N5O2 — CID 89459103

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(O)cc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C24H21F2N5O2/c25-24(26)7-8-31(14-24)13-15-9-17(12-27-11-15)16-1-6-21-20(10-16)22(30-29-21)23(33)28-18-2-4-19(32)5-3-18/h1-6,9-12,32H,7-8,13-14H2,(H,28,33)(H,29,30)
InChIKeyPRJZAEURGSPPNM-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.42
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide (PubChem CID 89459103) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide
PubChem CID89459103
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(O)cc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C24H21F2N5O2/c25-24(26)7-8-31(14-24)13-15-9-17(12-27-11-15)16-1-6-21-20(10-16)22(30-29-21)23(33)28-18-2-4-19(32)5-3-18/h1-6,9-12,32H,7-8,13-14H2,(H,28,33)(H,29,30)
InChIKeyPRJZAEURGSPPNM-UHFFFAOYSA-N
XLogP4.42
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide (CID 89459103) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(O)cc1)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-(4-hydroxyphenyl)-1H-indazole-3-carboxamide?
The InChIKey is PRJZAEURGSPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-24(26)7-8-31(14-24)13-15-9-17(12-27-11-15)16-1-6-21-20(10-16)22(30-29-21)23(33)28-18-2-4-19(32)5-3-18/h1-6,9-12,32H,7-8,13-14H2,(H,28,33)(H,29,30).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(4-hydroxyphenyl)-1H-indazole-3-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 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-(4-hydroxyphenyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89459103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).