5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide

C28H25FN6O — CID 122688172

IUPAC5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide
SMILESCNc1cc(-c2cccnc2)ccc1CNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C28H25FN6O/c1-18(20-7-9-24(29)10-8-20)35-28(36)25-12-19(14-30)15-33-27(25)34-17-23-6-5-21(13-26(23)31-2)22-4-3-11-32-16-22/h3-13,15-16,18,31H,17H2,1-2H3,(H,33,34)(H,35,36)/t18-/m0/s1
InChIKeySWTDQRATJMTQFR-SFHVURJKSA-N
MW480.55 g/mol
LogP5.30
Rot. Bonds8

About 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide

5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide (PubChem CID 122688172) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide
PubChem CID122688172
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide
SMILESCNc1cc(-c2cccnc2)ccc1CNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C28H25FN6O/c1-18(20-7-9-24(29)10-8-20)35-28(36)25-12-19(14-30)15-33-27(25)34-17-23-6-5-21(13-26(23)31-2)22-4-3-11-32-16-22/h3-13,15-16,18,31H,17H2,1-2H3,(H,33,34)(H,35,36)/t18-/m0/s1
InChIKeySWTDQRATJMTQFR-SFHVURJKSA-N
XLogP5.30
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
2-[[4-[(3S)-4-[(1S)-1-amino-2-(pyridine-3-carbonylamino)ethyl]morpholin-3-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 140751731
2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 163517347
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
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
6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
CID 147979232
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 77457096
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-(methylamino)-N-[1-(4-pyridin-3-ylphenyl)ethyl]acetamide
CID 120704866
2-methyl-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,8-naphthyridine-3-carboxamide;2-methyl-N-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]-1,8-naphthyridine-3-carboxamide
CID 158029565

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide (CID 122688172) is 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide is CNc1cc(-c2cccnc2)ccc1CNc1ncc(C#N)cc1C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is SWTDQRATJMTQFR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-18(20-7-9-24(29)10-8-20)35-28(36)25-12-19(14-30)15-33-27(25)34-17-23-6-5-21(13-26(23)31-2)22-4-3-11-32-16-22/h3-13,15-16,18,31H,17H2,1-2H3,(H,33,34)(H,35,36)/t18-/m0/s1.
What are the key properties of 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide?
5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[2-(methylamino)-4-pyridin-3-ylphenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 122688172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).