(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide

C34H32F2N6O3S — CID 67408112

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cnccc4n3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H32F2N6O3S/c1-2-34(35,36)27-12-8-24(9-13-27)20-39-33(43)31-23-41(32-22-38-30-21-37-17-16-29(30)40-32)18-19-42(31)46(44,45)28-14-10-26(11-15-28)25-6-4-3-5-7-25/h3-17,21-22,31H,2,18-20,23H2,1H3,(H,39,43)/t31-/m1/s1
InChIKeyAMOSOJRHAJIISV-WJOKGBTCSA-N
MW642.73 g/mol
LogP5.39
Rot. Bonds9

About (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide (PubChem CID 67408112) has the molecular formula C34H32F2N6O3S and a molecular weight of 642.73 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide
PubChem CID67408112
Molecular FormulaC34H32F2N6O3S
Molecular Weight642.73 g/mol
Exact Mass642.22
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cnccc4n3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H32F2N6O3S/c1-2-34(35,36)27-12-8-24(9-13-27)20-39-33(43)31-23-41(32-22-38-30-21-37-17-16-29(30)40-32)18-19-42(31)46(44,45)28-14-10-26(11-15-28)25-6-4-3-5-7-25/h3-17,21-22,31H,2,18-20,23H2,1H3,(H,39,43)/t31-/m1/s1
InChIKeyAMOSOJRHAJIISV-WJOKGBTCSA-N
XLogP5.39
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide (CID 67408112) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cnccc4n3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide?
The InChIKey is AMOSOJRHAJIISV-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H32F2N6O3S/c1-2-34(35,36)27-12-8-24(9-13-27)20-39-33(43)31-23-41(32-22-38-30-21-37-17-16-29(30)40-32)18-19-42(31)46(44,45)28-14-10-26(11-15-28)25-6-4-3-5-7-25/h3-17,21-22,31H,2,18-20,23H2,1H3,(H,39,43)/t31-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 67408112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).