1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

C31H29FN4O3 — CID 156874395

IUPAC1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC2c3ccc(F)cc3OC2C1
InChIInChI=1S/C31H29FN4O3/c1-20-17-34-26(30(38)35-13-10-31(19-33,11-14-35)21-5-3-2-4-6-21)16-25(20)29(37)36-12-9-24-23-8-7-22(32)15-27(23)39-28(24)18-36/h2-8,15-17,24,28H,9-14,18H2,1H3
InChIKeyBPJJWBSGHXTNOR-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.62
Rot. Bonds3

About 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 156874395) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID156874395
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Name1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC2c3ccc(F)cc3OC2C1
InChIInChI=1S/C31H29FN4O3/c1-20-17-34-26(30(38)35-13-10-31(19-33,11-14-35)21-5-3-2-4-6-21)16-25(20)29(37)36-12-9-24-23-8-7-22(32)15-27(23)39-28(24)18-36/h2-8,15-17,24,28H,9-14,18H2,1H3
InChIKeyBPJJWBSGHXTNOR-UHFFFAOYSA-N
XLogP4.62
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 156874395) is 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is Cc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC2c3ccc(F)cc3OC2C1.
What is the InChIKey of 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is BPJJWBSGHXTNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c1-20-17-34-26(30(38)35-13-10-31(19-33,11-14-35)21-5-3-2-4-6-21)16-25(20)29(37)36-12-9-24-23-8-7-22(32)15-27(23)39-28(24)18-36/h2-8,15-17,24,28H,9-14,18H2,1H3.
What are the key properties of 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 524.60 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 156874395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).