4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C27H26N4 — CID 163714160

IUPAC4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1ccc(-c2ncc3c(ccn3CC3CCCCC3)c2-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C27H26N4/c1-19-7-10-23(16-29-19)27-26(22-11-8-20(15-28)9-12-22)24-13-14-31(25(24)17-30-27)18-21-5-3-2-4-6-21/h7-14,16-17,21H,2-6,18H2,1H3
InChIKeyKJVZRQBSGFZNOD-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.53
Rot. Bonds4

About 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 163714160) has the molecular formula C27H26N4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID163714160
Molecular FormulaC27H26N4
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1ccc(-c2ncc3c(ccn3CC3CCCCC3)c2-c2ccc(C#N)cc2)cn1
InChIInChI=1S/C27H26N4/c1-19-7-10-23(16-29-19)27-26(22-11-8-20(15-28)9-12-22)24-13-14-31(25(24)17-30-27)18-21-5-3-2-4-6-21/h7-14,16-17,21H,2-6,18H2,1H3
InChIKeyKJVZRQBSGFZNOD-UHFFFAOYSA-N
XLogP6.53
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163814389
4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474947
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474849
4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
CID 149416554
4-[1-cycloheptyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-methylbenzonitrile;1-(cyclopentylmethyl)-4-(3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine;4-[1-[(1-methylazepan-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163820958
4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzamide
CID 163624712
4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387770
4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile
CID 170388346
4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
CID 153493394
4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
CID 153493456
4-[1-[(1-methylcyclohexyl)methyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163773150

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 163714160) is 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cc1ccc(-c2ncc3c(ccn3CC3CCCCC3)c2-c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is KJVZRQBSGFZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4/c1-19-7-10-23(16-29-19)27-26(22-11-8-20(15-28)9-12-22)24-13-14-31(25(24)17-30-27)18-21-5-3-2-4-6-21/h7-14,16-17,21H,2-6,18H2,1H3.
What are the key properties of 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 406.53 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 163714160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).