2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid

C30H27F5N6O6S — CID 67408995

IUPAC2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F5N6O6S/c1-2-29(31,32)19-5-3-18(4-6-19)13-38-27(42)24-17-40(25-16-37-23-15-36-14-22(28(43)44)26(23)39-25)11-12-41(24)48(45,46)21-9-7-20(8-10-21)47-30(33,34)35/h3-10,14-16,24H,2,11-13,17H2,1H3,(H,38,42)(H,43,44)
InChIKeyRCFQJCFKYMZVSA-UHFFFAOYSA-N
MW694.64 g/mol
LogP4.32
Rot. Bonds10

About 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid

2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid (PubChem CID 67408995) has the molecular formula C30H27F5N6O6S and a molecular weight of 694.64 g/mol. Its IUPAC name is 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
PubChem CID67408995
Molecular FormulaC30H27F5N6O6S
Molecular Weight694.64 g/mol
Exact Mass694.16
IUPAC Name2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
SMILESCCC(F)(F)c1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F5N6O6S/c1-2-29(31,32)19-5-3-18(4-6-19)13-38-27(42)24-17-40(25-16-37-23-15-36-14-22(28(43)44)26(23)39-25)11-12-41(24)48(45,46)21-9-7-20(8-10-21)47-30(33,34)35/h3-10,14-16,24H,2,11-13,17H2,1H3,(H,38,42)(H,43,44)
InChIKeyRCFQJCFKYMZVSA-UHFFFAOYSA-N
XLogP4.32
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
CID 67408820
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
CID 67410264
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
4-[[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 67409032
2-[(3R)-4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411256
2-[4-(5-chlorothiophen-2-yl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67411259
(2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide
CID 158722303

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The IUPAC name of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid (CID 67408995) is 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The canonical SMILES for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid is CCC(F)(F)c1ccc(CNC(=O)C2CN(c3cnc4cncc(C(=O)O)c4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
The InChIKey is RCFQJCFKYMZVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O6S/c1-2-29(31,32)19-5-3-18(4-6-19)13-38-27(42)24-17-40(25-16-37-23-15-36-14-22(28(43)44)26(23)39-25)11-12-41(24)48(45,46)21-9-7-20(8-10-21)47-30(33,34)35/h3-10,14-16,24H,2,11-13,17H2,1H3,(H,38,42)(H,43,44).
What are the key properties of 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid?
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid has a molecular weight of 694.64 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid is sourced from PubChem (CID 67408995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).