5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide

C26H23F2N5O3 — CID 89450506

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C26H23F2N5O3/c27-26(28)5-6-33(15-26)14-16-9-18(13-29-12-16)17-1-3-21-20(10-17)24(32-31-21)25(34)30-19-2-4-22-23(11-19)36-8-7-35-22/h1-4,9-13H,5-8,14-15H2,(H,30,34)(H,31,32)
InChIKeyRCIKWBOBWZUFES-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.49
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide (PubChem CID 89450506) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
PubChem CID89450506
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C26H23F2N5O3/c27-26(28)5-6-33(15-26)14-16-9-18(13-29-12-16)17-1-3-21-20(10-17)24(32-31-21)25(34)30-19-2-4-22-23(11-19)36-8-7-35-22/h1-4,9-13H,5-8,14-15H2,(H,30,34)(H,31,32)
InChIKeyRCIKWBOBWZUFES-UHFFFAOYSA-N
XLogP4.49
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide (CID 89450506) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
The InChIKey is RCIKWBOBWZUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c27-26(28)5-6-33(15-26)14-16-9-18(13-29-12-16)17-1-3-21-20(10-17)24(32-31-21)25(34)30-19-2-4-22-23(11-19)36-8-7-35-22/h1-4,9-13H,5-8,14-15H2,(H,30,34)(H,31,32).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).