3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine

C32H37F4N5O3 — CID 145112456

IUPAC3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine
SMILESC=C(C1CCCC(C(=O)O)C1)N1C=CN=C(N)/C1=C(\c1ccc(C=O)cc1F)[C@H](C)CC.CNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C25H30FN3O3.C7H7F3N2/c1-4-15(2)22(20-9-8-17(14-30)12-21(20)26)23-24(27)28-10-11-29(23)16(3)18-6-5-7-19(13-18)25(31)32;1-11-6-4-5(2-3-12-6)7(8,9)10/h8-12,14-15,18-19H,3-7,13H2,1-2H3,(H2,27,28)(H,31,32);2-4H,1H3,(H,11,12)/b23-22+;/t15-,18?,19?;/m1./s1
InChIKeyIDPYRCDPEGEMCZ-RQINUJAJSA-N
MW615.67 g/mol
LogP7.09
Rot. Bonds8

About 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine

3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 145112456) has the molecular formula C32H37F4N5O3 and a molecular weight of 615.67 g/mol. Its IUPAC name is 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine
PubChem CID145112456
Molecular FormulaC32H37F4N5O3
Molecular Weight615.67 g/mol
Exact Mass615.28
IUPAC Name3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine
SMILESC=C(C1CCCC(C(=O)O)C1)N1C=CN=C(N)/C1=C(\c1ccc(C=O)cc1F)[C@H](C)CC.CNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C25H30FN3O3.C7H7F3N2/c1-4-15(2)22(20-9-8-17(14-30)12-21(20)26)23-24(27)28-10-11-29(23)16(3)18-6-5-7-19(13-18)25(31)32;1-11-6-4-5(2-3-12-6)7(8,9)10/h8-12,14-15,18-19H,3-7,13H2,1-2H3,(H2,27,28)(H,31,32);2-4H,1H3,(H,11,12)/b23-22+;/t15-,18?,19?;/m1./s1
InChIKeyIDPYRCDPEGEMCZ-RQINUJAJSA-N
XLogP7.09
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine (CID 145112456) is 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine is C=C(C1CCCC(C(=O)O)C1)N1C=CN=C(N)/C1=C(\c1ccc(C=O)cc1F)[C@H](C)CC.CNc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IDPYRCDPEGEMCZ-RQINUJAJSA-N. The full InChI is InChI=1S/C25H30FN3O3.C7H7F3N2/c1-4-15(2)22(20-9-8-17(14-30)12-21(20)26)23-24(27)28-10-11-29(23)16(3)18-6-5-7-19(13-18)25(31)32;1-11-6-4-5(2-3-12-6)7(8,9)10/h8-12,14-15,18-19H,3-7,13H2,1-2H3,(H2,27,28)(H,31,32);2-4H,1H3,(H,11,12)/b23-22+;/t15-,18?,19?;/m1./s1.
What are the key properties of 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine?
3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 615.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 145112456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).