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

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

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Related Compounds

2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 160872628
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
CID 77458574
2-[[(4E)-4-[(5-amino-1H-pyrazol-4-yl)methylidene]hex-2-ynyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 138528365
5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide
CID 122688172
2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-cyano-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 52931830
5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide
CID 138528381
2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 87262867
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 138520115
(2R)-2-amino-N-[(1R,2S)-1-[4-(6-cyano-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]propanamide
CID 142806646

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).