4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

C25H22FN7 — CID 165020935

IUPAC4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESN#CC1=CCC(c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C#N)cc2)C=C1F
InChIInChI=1S/C25H22FN7/c26-21-12-17(5-6-18(21)14-28)24-31-23-22(32-11-1-2-19(29)15-32)9-10-30-25(23)33(24)20-7-3-16(13-27)4-8-20/h3-4,6-10,12,17,19H,1-2,5,11,15,29H2/t17?,19-/m1/s1
InChIKeyLDMOUSXRQBCXMS-WHCXFUJUSA-N
MW439.50 g/mol
LogP4.01
Rot. Bonds3

About 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 165020935) has the molecular formula C25H22FN7 and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
PubChem CID165020935
Molecular FormulaC25H22FN7
Molecular Weight439.50 g/mol
Exact Mass439.19
IUPAC Name4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESN#CC1=CCC(c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C#N)cc2)C=C1F
InChIInChI=1S/C25H22FN7/c26-21-12-17(5-6-18(21)14-28)24-31-23-22(32-11-1-2-19(29)15-32)9-10-30-25(23)33(24)20-7-3-16(13-27)4-8-20/h3-4,6-10,12,17,19H,1-2,5,11,15,29H2/t17?,19-/m1/s1
InChIKeyLDMOUSXRQBCXMS-WHCXFUJUSA-N
XLogP4.01
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 165020935) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is N#CC1=CCC(c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C#N)cc2)C=C1F.
What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The InChIKey is LDMOUSXRQBCXMS-WHCXFUJUSA-N. The full InChI is InChI=1S/C25H22FN7/c26-21-12-17(5-6-18(21)14-28)24-31-23-22(32-11-1-2-19(29)15-32)9-10-30-25(23)33(24)20-7-3-16(13-27)4-8-20/h3-4,6-10,12,17,19H,1-2,5,11,15,29H2/t17?,19-/m1/s1.
What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 439.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-2-(4-cyano-3-fluorocyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 165020935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).