[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid

C34H33F2N6O4S- — CID 158049498

IUPAC[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2cnc3cnccc3n2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O4S.C10H12F2N/c30-24(31)22-16-28(23-15-26-21-14-25-11-10-20(21)27-23)12-13-29(22)34(32,33)19-8-6-18(7-9-19)17-4-2-1-3-5-17;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-11,14-15,22H,12-13,16H2,(H,30,31);3-6,13H,2,7H2,1H3/q;-1/t22-;/m1./s1
InChIKeyFJHPNQXPUFSQGC-VZYDHVRKSA-N
MW659.74 g/mol
LogP6.40
Rot. Bonds8

About [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid

[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid (PubChem CID 158049498) has the molecular formula C34H33F2N6O4S- and a molecular weight of 659.74 g/mol. Its IUPAC name is [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid
PubChem CID158049498
Molecular FormulaC34H33F2N6O4S-
Molecular Weight659.74 g/mol
Exact Mass659.23
IUPAC Name[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2cnc3cnccc3n2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H21N5O4S.C10H12F2N/c30-24(31)22-16-28(23-15-26-21-14-25-11-10-20(21)27-23)12-13-29(22)34(32,33)19-8-6-18(7-9-19)17-4-2-1-3-5-17;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-11,14-15,22H,12-13,16H2,(H,30,31);3-6,13H,2,7H2,1H3/q;-1/t22-;/m1./s1
InChIKeyFJHPNQXPUFSQGC-VZYDHVRKSA-N
XLogP6.40
TPSA140.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid?
The IUPAC name of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid (CID 158049498) is [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid.
What is the SMILES notation for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid?
The canonical SMILES for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid is CCC(F)(F)c1ccc(C[NH-])cc1.O=C(O)[C@H]1CN(c2cnc3cnccc3n2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid?
The InChIKey is FJHPNQXPUFSQGC-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H21N5O4S.C10H12F2N/c30-24(31)22-16-28(23-15-26-21-14-25-11-10-20(21)27-23)12-13-29(22)34(32,33)19-8-6-18(7-9-19)17-4-2-1-3-5-17;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-11,14-15,22H,12-13,16H2,(H,30,31);3-6,13H,2,7H2,1H3/q;-1/t22-;/m1./s1.
What are the key properties of [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid?
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid has a molecular weight of 659.74 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid is sourced from PubChem (CID 158049498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).