2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C29H27FN6 — CID 146564954

IUPAC2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)C1
InChIInChI=1S/C29H27FN6/c1-34-10-3-4-19(17-34)18-36-11-9-24-27(36)16-32-29(21-7-8-26-23(12-21)15-33-35(26)2)28(24)20-5-6-22(14-31)25(30)13-20/h5-9,11-13,15-16,19H,3-4,10,17-18H2,1-2H3/t19-/m1/s1
InChIKeyJHKXWKMZXWIPCR-LJQANCHMSA-N
MW478.58 g/mol
LogP5.61
Rot. Bonds4

About 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 146564954) has the molecular formula C29H27FN6 and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID146564954
Molecular FormulaC29H27FN6
Molecular Weight478.58 g/mol
Exact Mass478.23
IUPAC Name2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN1CCC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)C1
InChIInChI=1S/C29H27FN6/c1-34-10-3-4-19(17-34)18-36-11-9-24-27(36)16-32-29(21-7-8-26-23(12-21)15-33-35(26)2)28(24)20-5-6-22(14-31)25(30)13-20/h5-9,11-13,15-16,19H,3-4,10,17-18H2,1-2H3/t19-/m1/s1
InChIKeyJHKXWKMZXWIPCR-LJQANCHMSA-N
XLogP5.61
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 146564954) is 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN1CCC[C@@H](Cn2ccc3c(-c4ccc(C#N)c(F)c4)c(-c4ccc5c(cnn5C)c4)ncc32)C1.
What is the InChIKey of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is JHKXWKMZXWIPCR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN6/c1-34-10-3-4-19(17-34)18-36-11-9-24-27(36)16-32-29(21-7-8-26-23(12-21)15-33-35(26)2)28(24)20-5-6-22(14-31)25(30)13-20/h5-9,11-13,15-16,19H,3-4,10,17-18H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 146564954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).