6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile

C29H22FN5O — CID 147979232

IUPAC6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
SMILESC[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc(C#N)nc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H22FN5O/c1-19(22-6-9-25(30)10-7-22)12-28(36)27-13-21(14-31)17-35-29(27)34-16-20-2-4-23(5-3-20)24-8-11-26(15-32)33-18-24/h2-11,13,17-19H,12,16H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyISWXCTMPRUXEFV-LJQANCHMSA-N
MW475.53 g/mol
LogP6.01
Rot. Bonds8

About 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile

6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile (PubChem CID 147979232) has the molecular formula C29H22FN5O and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
PubChem CID147979232
Molecular FormulaC29H22FN5O
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
SMILESC[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc(C#N)nc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H22FN5O/c1-19(22-6-9-25(30)10-7-22)12-28(36)27-13-21(14-31)17-35-29(27)34-16-20-2-4-23(5-3-20)24-8-11-26(15-32)33-18-24/h2-11,13,17-19H,12,16H2,1H3,(H,34,35)/t19-/m1/s1
InChIKeyISWXCTMPRUXEFV-LJQANCHMSA-N
XLogP6.01
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile (CID 147979232) is 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile is C[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2ccc(C#N)nc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile?
The InChIKey is ISWXCTMPRUXEFV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H22FN5O/c1-19(22-6-9-25(30)10-7-22)12-28(36)27-13-21(14-31)17-35-29(27)34-16-20-2-4-23(5-3-20)24-8-11-26(15-32)33-18-24/h2-11,13,17-19H,12,16H2,1H3,(H,34,35)/t19-/m1/s1.
What are the key properties of 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile?
6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile has a molecular weight of 475.53 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 147979232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).