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

C25H21F2N5O3 — CID 89450661

IUPACN-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C25H21F2N5O3/c26-25(27)5-6-32(13-25)12-15-7-17(11-28-10-15)16-1-3-20-19(8-16)23(31-30-20)24(33)29-18-2-4-21-22(9-18)35-14-34-21/h1-4,7-11H,5-6,12-14H2,(H,29,33)(H,30,31)
InChIKeyPEZTTYTXFCUQDZ-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.45
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450661) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450661
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C25H21F2N5O3/c26-25(27)5-6-32(13-25)12-15-7-17(11-28-10-15)16-1-3-20-19(8-16)23(31-30-20)24(33)29-18-2-4-21-22(9-18)35-14-34-21/h1-4,7-11H,5-6,12-14H2,(H,29,33)(H,30,31)
InChIKeyPEZTTYTXFCUQDZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450661) is N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is PEZTTYTXFCUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c26-25(27)5-6-32(13-25)12-15-7-17(11-28-10-15)16-1-3-20-19(8-16)23(31-30-20)24(33)29-18-2-4-21-22(9-18)35-14-34-21/h1-4,7-11H,5-6,12-14H2,(H,29,33)(H,30,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).