1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile

C22H20ClN5 — CID 19759228

IUPAC1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile
SMILESCCCCc1nc2cccnc2n1Cc1ccc(-n2c(Cl)ccc2C#N)cc1
InChIInChI=1S/C22H20ClN5/c1-2-3-6-21-26-19-5-4-13-25-22(19)27(21)15-16-7-9-17(10-8-16)28-18(14-24)11-12-20(28)23/h4-5,7-13H,2-3,6,15H2,1H3
InChIKeyHQSUXFFBMYYPFA-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.14
Rot. Bonds6

About 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile

1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile (PubChem CID 19759228) has the molecular formula C22H20ClN5 and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile
PubChem CID19759228
Molecular FormulaC22H20ClN5
Molecular Weight389.89 g/mol
Exact Mass389.14
IUPAC Name1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile
SMILESCCCCc1nc2cccnc2n1Cc1ccc(-n2c(Cl)ccc2C#N)cc1
InChIInChI=1S/C22H20ClN5/c1-2-3-6-21-26-19-5-4-13-25-22(19)27(21)15-16-7-9-17(10-8-16)28-18(14-24)11-12-20(28)23/h4-5,7-13H,2-3,6,15H2,1H3
InChIKeyHQSUXFFBMYYPFA-UHFFFAOYSA-N
XLogP5.14
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-3-ethylimidazo[4,5-b]pyridine
CID 150562237
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643
methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate
CID 19044791
3-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 117159968
methyl 2-bromo-4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]benzoate
CID 70208197
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
4-[[2-(2-hydroxyethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenol
CID 117159969
6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
CID 18663762
2-(2-chloroethyl)-3-(4-propylphenyl)imidazo[4,5-b]pyridine
CID 79273871
3-[[4-(1,1-difluoroethoxy)phenyl]methyl]-2-propylimidazo[4,5-b]pyridine
CID 145133101
3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 117159967
3-[3-[(3-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propan-1-ol
CID 117159690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile?
The IUPAC name of 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile (CID 19759228) is 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile is CCCCc1nc2cccnc2n1Cc1ccc(-n2c(Cl)ccc2C#N)cc1.
What is the InChIKey of 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile?
The InChIKey is HQSUXFFBMYYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5/c1-2-3-6-21-26-19-5-4-13-25-22(19)27(21)15-16-7-9-17(10-8-16)28-18(14-24)11-12-20(28)23/h4-5,7-13H,2-3,6,15H2,1H3.
What are the key properties of 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile?
1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile has a molecular weight of 389.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile is sourced from PubChem (CID 19759228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).