(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide

C27H26BrF2N7O3S — CID 67408820

IUPAC(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H26BrF2N7O3S/c1-2-27(29,30)19-5-3-18(4-6-19)13-33-26(38)23-16-36(24-15-32-22-14-31-17-34-25(22)35-24)11-12-37(23)41(39,40)21-9-7-20(28)8-10-21/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,33,38)/t23-/m1/s1
InChIKeyHNIDKIIOINNLQN-HSZRJFAPSA-N
MW646.52 g/mol
LogP3.88
Rot. Bonds8

About (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide

(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide (PubChem CID 67408820) has the molecular formula C27H26BrF2N7O3S and a molecular weight of 646.52 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
PubChem CID67408820
Molecular FormulaC27H26BrF2N7O3S
Molecular Weight646.52 g/mol
Exact Mass645.10
IUPAC Name(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide
SMILESCCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H26BrF2N7O3S/c1-2-27(29,30)19-5-3-18(4-6-19)13-33-26(38)23-16-36(24-15-32-22-14-31-17-34-25(22)35-24)11-12-37(23)41(39,40)21-9-7-20(28)8-10-21/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,33,38)/t23-/m1/s1
InChIKeyHNIDKIIOINNLQN-HSZRJFAPSA-N
XLogP3.88
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
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
(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-(1-adamantylmethyl)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409116
(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388340
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid
CID 158049498
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
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 158829119
3-[(3R)-4-(4-ethylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]quinoxaline-5-carboxylic acid
CID 67410264
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 161435677

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide?
The IUPAC name of (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide (CID 67408820) is (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide is CCC(F)(F)c1ccc(CNC(=O)[C@H]2CN(c3cnc4cncnc4n3)CCN2S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide?
The InChIKey is HNIDKIIOINNLQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26BrF2N7O3S/c1-2-27(29,30)19-5-3-18(4-6-19)13-33-26(38)23-16-36(24-15-32-22-14-31-17-34-25(22)35-24)11-12-37(23)41(39,40)21-9-7-20(28)8-10-21/h3-10,14-15,17,23H,2,11-13,16H2,1H3,(H,33,38)/t23-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide?
(2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide has a molecular weight of 646.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)sulfonyl-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-pteridin-7-ylpiperazine-2-carboxamide is sourced from PubChem (CID 67408820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).