N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide

C29H31FN4O2 — CID 156906430

IUPACN-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H31FN4O2/c1-29(2,3)23-11-13-25(14-12-23)34(26(35)10-5-16-31)27(22-8-6-17-32-20-22)28(36)33-18-15-21-7-4-9-24(30)19-21/h4,6-9,11-14,17,19-20,27H,5,10,15,18H2,1-3H3,(H,33,36)
InChIKeyBQABIPVMWKLWCS-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.26
Rot. Bonds9

About N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide

N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide (PubChem CID 156906430) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide
PubChem CID156906430
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC NameN-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H31FN4O2/c1-29(2,3)23-11-13-25(14-12-23)34(26(35)10-5-16-31)27(22-8-6-17-32-20-22)28(36)33-18-15-21-7-4-9-24(30)19-21/h4,6-9,11-14,17,19-20,27H,5,10,15,18H2,1-3H3,(H,33,36)
InChIKeyBQABIPVMWKLWCS-UHFFFAOYSA-N
XLogP5.26
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

UR-12460
CID 9889404
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
1-(6-(4-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fluoro-4-methyl-1-oxopentan-2-ylamino)-2,2,2-trifluoroethyl)phenyl)pyridin-3-yl)cyclopropanecarboxamide
CID 46231381
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide (CID 156906430) is N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide is CC(C)(C)c1ccc(N(C(=O)CCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide?
The InChIKey is BQABIPVMWKLWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-29(2,3)23-11-13-25(14-12-23)34(26(35)10-5-16-31)27(22-8-6-17-32-20-22)28(36)33-18-15-21-7-4-9-24(30)19-21/h4,6-9,11-14,17,19-20,27H,5,10,15,18H2,1-3H3,(H,33,36).
What are the key properties of N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide?
N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide has a molecular weight of 486.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-cyano-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]propanamide is sourced from PubChem (CID 156906430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).