(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide

C24H25F3N6O — CID 145433327

IUPAC(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(/C#N)C(C)NC(=O)[C@@H]1CCCN1c1cc(-c2ccc(CN)cc2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H25F3N6O/c1-3-5-18(14-29)15(2)30-22(34)20-6-4-11-33(20)21-12-19(31-23(32-21)24(25,26)27)17-9-7-16(13-28)8-10-17/h3,5,7-10,12,15,20H,1,4,6,11,13,28H2,2H3,(H,30,34)/b18-5-/t15?,20-/m0/s1
InChIKeyGNFLYVLJBBIBAZ-YGTICYFGSA-N
MW470.50 g/mol
LogP3.73
Rot. Bonds7

About (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide (PubChem CID 145433327) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide
PubChem CID145433327
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C=C(/C#N)C(C)NC(=O)[C@@H]1CCCN1c1cc(-c2ccc(CN)cc2)nc(C(F)(F)F)n1
InChIInChI=1S/C24H25F3N6O/c1-3-5-18(14-29)15(2)30-22(34)20-6-4-11-33(20)21-12-19(31-23(32-21)24(25,26)27)17-9-7-16(13-28)8-10-17/h3,5,7-10,12,15,20H,1,4,6,11,13,28H2,2H3,(H,30,34)/b18-5-/t15?,20-/m0/s1
InChIKeyGNFLYVLJBBIBAZ-YGTICYFGSA-N
XLogP3.73
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8M7Ewm4fye
CID 72188645
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
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2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118630968
Propanamide, 2-[[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]propyl]amino]-2-methyl-
CID 11710873
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CID 52944522
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
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CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654581
2-amino-4-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 129262548
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 156068834
2,2-dimethyl-N-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propanamide
CID 40777161

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide (CID 145433327) is (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide is C=C/C=C(/C#N)C(C)NC(=O)[C@@H]1CCCN1c1cc(-c2ccc(CN)cc2)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GNFLYVLJBBIBAZ-YGTICYFGSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-3-5-18(14-29)15(2)30-22(34)20-6-4-11-33(20)21-12-19(31-23(32-21)24(25,26)27)17-9-7-16(13-28)8-10-17/h3,5,7-10,12,15,20H,1,4,6,11,13,28H2,2H3,(H,30,34)/b18-5-/t15?,20-/m0/s1.
What are the key properties of (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[(3E)-3-cyanohexa-3,5-dien-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).