3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane

C40H46Cl2N8O2 — CID 158948723

IUPAC3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane
SMILESC.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21
InChIInChI=1S/2C19H19ClN4O.2CH4/c2*1-3-14(25)11-24-7-5-15-17(24)4-6-22-19(15)23-18-12(2)8-13(10-21)9-16(18)20;;/h2*4-9,14,25H,3,11H2,1-2H3,(H,22,23);2*1H4/t2*14-;;/m10../s1
InChIKeyJLDOOBFGLKZAIL-XUZVGNKESA-N
MW741.77 g/mol
LogP10.04
Rot. Bonds10

About 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane

3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane (PubChem CID 158948723) has the molecular formula C40H46Cl2N8O2 and a molecular weight of 741.77 g/mol. Its IUPAC name is 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane.

Molecular Properties

Compound Name3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane
PubChem CID158948723
Molecular FormulaC40H46Cl2N8O2
Molecular Weight741.77 g/mol
Exact Mass740.31
IUPAC Name3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane
SMILESC.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21
InChIInChI=1S/2C19H19ClN4O.2CH4/c2*1-3-14(25)11-24-7-5-15-17(24)4-6-22-19(15)23-18-12(2)8-13(10-21)9-16(18)20;;/h2*4-9,14,25H,3,11H2,1-2H3,(H,22,23);2*1H4/t2*14-;;/m10../s1
InChIKeyJLDOOBFGLKZAIL-XUZVGNKESA-N
XLogP10.04
TPSA147.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane with MolForge

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Related Compounds

(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;(2S)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol;methane
CID 158234871
(2R)-1-[4-(4-fluoro-2,6-dimethylanilino)pyrrolo[3,2-c]pyridin-1-yl]butan-2-ol
CID 146288476
N-(2,4-dimethyl-3-pyridinyl)-1-(2-fluorobutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 162464315
1-(2,2-difluoropropyl)-N-(2,4,6-trimethyl-3-pyridinyl)pyrrolo[3,2-c]pyridin-4-amine
CID 162002734
cobalt;[1-hydroxy-2-[4-[[2-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]amino]pyrrolo[3,2-c]pyridin-1-yl]ethyl]-methylazanide
CID 153376810
2-[4-(2,4-difluoro-6-methylanilino)pyrrolo[3,2-c]pyridin-1-yl]-N-methylacetamide
CID 153376780
N-(2,4-dimethyl-3-pyridinyl)-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288620
2-[4-[4-fluoro-2-methyl-6-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 146283885
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
N-(1-butylpyrrolo[3,2-c]pyridin-4-yl)-5-methyl-2H-benzotriazol-4-amine
CID 146288452
3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 22951229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane?
The IUPAC name of 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane (CID 158948723) is 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane.
What is the SMILES notation for 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane?
The canonical SMILES for 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane is C.C.CC[C@@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21.CC[C@H](O)Cn1ccc2c(Nc3c(C)cc(C#N)cc3Cl)nccc21.
What is the InChIKey of 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane?
The InChIKey is JLDOOBFGLKZAIL-XUZVGNKESA-N. The full InChI is InChI=1S/2C19H19ClN4O.2CH4/c2*1-3-14(25)11-24-7-5-15-17(24)4-6-22-19(15)23-18-12(2)8-13(10-21)9-16(18)20;;/h2*4-9,14,25H,3,11H2,1-2H3,(H,22,23);2*1H4/t2*14-;;/m10../s1.
What are the key properties of 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane?
3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane has a molecular weight of 741.77 g/mol, XLogP of 10.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-[(2R)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;3-chloro-4-[[1-[(2S)-2-hydroxybutyl]pyrrolo[3,2-c]pyridin-4-yl]amino]-5-methylbenzonitrile;methane is sourced from PubChem (CID 158948723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).