3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile

C24H22Cl2N6O — CID 177003935

IUPAC3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile
SMILESCCCC(CC#N)Nc1cc(-n2ccc3c(cnn3Cc3ccccc3Cl)c2=O)c(Cl)cn1
InChIInChI=1S/C24H22Cl2N6O/c1-2-5-17(8-10-27)30-23-12-22(20(26)14-28-23)31-11-9-21-18(24(31)33)13-29-32(21)15-16-6-3-4-7-19(16)25/h3-4,6-7,9,11-14,17H,2,5,8,15H2,1H3,(H,28,30)
InChIKeyBJYOJCREQLPJAQ-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.43
Rot. Bonds8

About 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile

3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile (PubChem CID 177003935) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile.

Molecular Properties

Compound Name3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile
PubChem CID177003935
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile
SMILESCCCC(CC#N)Nc1cc(-n2ccc3c(cnn3Cc3ccccc3Cl)c2=O)c(Cl)cn1
InChIInChI=1S/C24H22Cl2N6O/c1-2-5-17(8-10-27)30-23-12-22(20(26)14-28-23)31-11-9-21-18(24(31)33)13-29-32(21)15-16-6-3-4-7-19(16)25/h3-4,6-7,9,11-14,17H,2,5,8,15H2,1H3,(H,28,30)
InChIKeyBJYOJCREQLPJAQ-UHFFFAOYSA-N
XLogP5.43
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1-[(2-chlorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003995
2-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]propanamide
CID 177003989
5-[5-chloro-2-[[(2S,4R)-1,4-dihydroxypentan-2-yl]amino]-4-pyridinyl]-1-[(2,6-difluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004011
5-[5-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003867
(2S)-2-[[5-chloro-4-[1-[(2-fluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]-2-cyclopropylacetic acid
CID 177004084
5-[5-chloro-2-[[2-hydroxy-1-(3-methyltriazol-4-yl)ethyl]amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177003842
5-[5-chloro-2-[[(1R)-2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004135
5-[5-chloro-2-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-pyridinyl]-1-[(2-chlorophenyl)methyl]-6-methylpyrazolo[4,5-c]pyridin-4-one
CID 177004347
6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen
CID 177004034
5-[2-[(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl)amino]-5-fluoro-4-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004216
4-chloro-2-[(2-chlorophenyl)methyl]-5-methylpyridazin-3-one
CID 129240521
1-[(2,6-difluorophenyl)methyl]-5-[5-fluoro-2-[[(1R,2R)-2-hydroxycyclobutyl]amino]-4-pyridinyl]pyrazolo[4,5-c]pyridin-4-one
CID 177004373

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile?
The IUPAC name of 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile (CID 177003935) is 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile.
What is the SMILES notation for 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile?
The canonical SMILES for 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile is CCCC(CC#N)Nc1cc(-n2ccc3c(cnn3Cc3ccccc3Cl)c2=O)c(Cl)cn1.
What is the InChIKey of 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile?
The InChIKey is BJYOJCREQLPJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-2-5-17(8-10-27)30-23-12-22(20(26)14-28-23)31-11-9-21-18(24(31)33)13-29-32(21)15-16-6-3-4-7-19(16)25/h3-4,6-7,9,11-14,17H,2,5,8,15H2,1H3,(H,28,30).
What are the key properties of 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile?
3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile has a molecular weight of 481.39 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[1-[(2-chlorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]-2-pyridinyl]amino]hexanenitrile is sourced from PubChem (CID 177003935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).