4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C30H31FN6 — CID 154698704

IUPAC4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C30H31FN6/c31-26-17-22(8-9-23(26)18-32)29-35-28-27(36-16-4-7-24(33)19-36)14-15-34-30(28)37(29)25-12-10-21(11-13-25)20-5-2-1-3-6-20/h8-15,17,20,24H,1-7,16,19,33H2/t24-/m1/s1
InChIKeyXUWFPRYQRQKMIX-XMMPIXPASA-N
MW494.62 g/mol
LogP6.07
Rot. Bonds4

About 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698704) has the molecular formula C30H31FN6 and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154698704
Molecular FormulaC30H31FN6
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C3CCCCC3)cc2)cc1F
InChIInChI=1S/C30H31FN6/c31-26-17-22(8-9-23(26)18-32)29-35-28-27(36-16-4-7-24(33)19-36)14-15-34-30(28)37(29)25-12-10-21(11-13-25)20-5-2-1-3-6-20/h8-15,17,20,24H,1-7,16,19,33H2/t24-/m1/s1
InChIKeyXUWFPRYQRQKMIX-XMMPIXPASA-N
XLogP6.07
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698704) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCC[C@@H](N)C4)ccnc3n2-c2ccc(C3CCCCC3)cc2)cc1F.
What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is XUWFPRYQRQKMIX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31FN6/c31-26-17-22(8-9-23(26)18-32)29-35-28-27(36-16-4-7-24(33)19-36)14-15-34-30(28)37(29)25-12-10-21(11-13-25)20-5-2-1-3-6-20/h8-15,17,20,24H,1-7,16,19,33H2/t24-/m1/s1.
What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 494.62 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).