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

C30H33FN6 — CID 154698659

IUPAC4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESCCCCCCc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)cc1
InChIInChI=1S/C30H33FN6/c1-2-3-4-5-7-21-9-13-25(14-10-21)37-29(22-11-12-23(19-32)26(31)18-22)35-28-27(15-16-34-30(28)37)36-17-6-8-24(33)20-36/h9-16,18,24H,2-8,17,20,33H2,1H3/t24-/m1/s1
InChIKeyLSMKCOFUBRSSSD-XMMPIXPASA-N
MW496.63 g/mol
LogP6.15
Rot. Bonds8

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

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698659) has the molecular formula C30H33FN6 and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154698659
Molecular FormulaC30H33FN6
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESCCCCCCc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)cc1
InChIInChI=1S/C30H33FN6/c1-2-3-4-5-7-21-9-13-25(14-10-21)37-29(22-11-12-23(19-32)26(31)18-22)35-28-27(15-16-34-30(28)37)36-17-6-8-24(33)20-36/h9-16,18,24H,2-8,17,20,33H2,1H3/t24-/m1/s1
InChIKeyLSMKCOFUBRSSSD-XMMPIXPASA-N
XLogP6.15
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698659) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is CCCCCCc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)cc1.
What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is LSMKCOFUBRSSSD-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN6/c1-2-3-4-5-7-21-9-13-25(14-10-21)37-29(22-11-12-23(19-32)26(31)18-22)35-28-27(15-16-34-30(28)37)36-17-6-8-24(33)20-36/h9-16,18,24H,2-8,17,20,33H2,1H3/t24-/m1/s1.
What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 496.63 g/mol, XLogP of 6.15, 8 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-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).