(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C28H26F5N7O4S — CID 67407003

IUPAC(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4ncncc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H26F5N7O4S/c1-2-27(29,30)19-5-3-18(4-6-19)13-36-26(41)23-16-39(24-15-35-25-22(38-24)14-34-17-37-25)11-12-40(23)45(42,43)21-9-7-20(8-10-21)44-28(31,32)33/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,36,41)/t23-/m1/s1
InChIKeyGCLOAIFADXWUMF-HSZRJFAPSA-N
MW651.62 g/mol
LogP4.02
Rot. Bonds9

About (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67407003) has the molecular formula C28H26F5N7O4S and a molecular weight of 651.62 g/mol. Its IUPAC name is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67407003
Molecular FormulaC28H26F5N7O4S
Molecular Weight651.62 g/mol
Exact Mass651.17
IUPAC Name(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4ncncc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H26F5N7O4S/c1-2-27(29,30)19-5-3-18(4-6-19)13-36-26(41)23-16-39(24-15-35-25-22(38-24)14-34-17-37-25)11-12-40(23)45(42,43)21-9-7-20(8-10-21)44-28(31,32)33/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,36,41)/t23-/m1/s1
InChIKeyGCLOAIFADXWUMF-HSZRJFAPSA-N
XLogP4.02
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67407003) is (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4ncncc4n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is GCLOAIFADXWUMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26F5N7O4S/c1-2-27(29,30)19-5-3-18(4-6-19)13-36-26(41)23-16-39(24-15-35-25-22(38-24)14-34-17-37-25)11-12-40(23)45(42,43)21-9-7-20(8-10-21)44-28(31,32)33/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,36,41)/t23-/m1/s1.
What are the key properties of (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 651.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-6-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67407003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).