5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole

C25H27N5O2S — CID 175304832

IUPAC5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole
SMILESCS(=O)(=O)c1ccc(-n2ncc3cc(-c4cncc(CN5CCCCCC5)c4)ccc32)cn1
InChIInChI=1S/C25H27N5O2S/c1-33(31,32)25-9-7-23(17-27-25)30-24-8-6-20(13-22(24)16-28-30)21-12-19(14-26-15-21)18-29-10-4-2-3-5-11-29/h6-9,12-17H,2-5,10-11,18H2,1H3
InChIKeyVOVYMSZYYZADCF-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.26
Rot. Bonds5

About 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole

5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole (PubChem CID 175304832) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole.

Molecular Properties

Compound Name5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole
PubChem CID175304832
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole
SMILESCS(=O)(=O)c1ccc(-n2ncc3cc(-c4cncc(CN5CCCCCC5)c4)ccc32)cn1
InChIInChI=1S/C25H27N5O2S/c1-33(31,32)25-9-7-23(17-27-25)30-24-8-6-20(13-22(24)16-28-30)21-12-19(14-26-15-21)18-29-10-4-2-3-5-11-29/h6-9,12-17H,2-5,10-11,18H2,1H3
InChIKeyVOVYMSZYYZADCF-UHFFFAOYSA-N
XLogP4.26
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 138586383
1-cyclohexyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]indazole-3-carboxamide
CID 175327408
1-cyclopropyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]indazole-3-carboxamide
CID 118383862
N-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,7-naphthyridin-6-yl]cyclopropanecarboxamide
CID 138586870
7-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 123910750
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381235
1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole
CID 163234009
3-ethyl-5-(pyrrolidin-1-ylmethyl)pyridine
CID 89167952
N-tert-butyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381544
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[(E)-prop-1-enyl]-1H-indazole-3-carboxamide
CID 166774184
5-[5-[3-(morpholin-4-ylmethyl)phenyl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960539
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid
CID 175285285

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole?
The IUPAC name of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole (CID 175304832) is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole.
What is the SMILES notation for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole?
The canonical SMILES for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole is CS(=O)(=O)c1ccc(-n2ncc3cc(-c4cncc(CN5CCCCCC5)c4)ccc32)cn1.
What is the InChIKey of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole?
The InChIKey is VOVYMSZYYZADCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-33(31,32)25-9-7-23(17-27-25)30-24-8-6-20(13-22(24)16-28-30)21-12-19(14-26-15-21)18-29-10-4-2-3-5-11-29/h6-9,12-17H,2-5,10-11,18H2,1H3.
What are the key properties of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole?
5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole has a molecular weight of 461.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole is sourced from PubChem (CID 175304832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).