4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

C30H29FN6 — CID 146564934

IUPAC4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCC(n2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C30H29FN6/c1-35(2)23-7-9-24(10-8-23)37-13-12-25-28(37)18-33-30(20-6-11-27-22(14-20)17-34-36(27)3)29(25)19-4-5-21(16-32)26(31)15-19/h4-6,11-15,17-18,23-24H,7-10H2,1-3H3
InChIKeyAGGVYRMSRIRBEU-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.31
Rot. Bonds4

About 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile

4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (PubChem CID 146564934) has the molecular formula C30H29FN6 and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
PubChem CID146564934
Molecular FormulaC30H29FN6
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCC(n2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1
InChIInChI=1S/C30H29FN6/c1-35(2)23-7-9-24(10-8-23)37-13-12-25-28(37)18-33-30(20-6-11-27-22(14-20)17-34-36(27)3)29(25)19-4-5-21(16-32)26(31)15-19/h4-6,11-15,17-18,23-24H,7-10H2,1-3H3
InChIKeyAGGVYRMSRIRBEU-UHFFFAOYSA-N
XLogP6.31
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile (CID 146564934) is 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is CN(C)C1CCC(n2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)CC1.
What is the InChIKey of 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
The InChIKey is AGGVYRMSRIRBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6/c1-35(2)23-7-9-24(10-8-23)37-13-12-25-28(37)18-33-30(20-6-11-27-22(14-20)17-34-36(27)3)29(25)19-4-5-21(16-32)26(31)15-19/h4-6,11-15,17-18,23-24H,7-10H2,1-3H3.
What are the key properties of 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile?
4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dimethylamino)cyclohexyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146564934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).