(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide

C26H28F5N6O5S- — CID 158045249

IUPAC(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.Nc1ccnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C16H16F3N5O5S.C10H12F2N/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)24-8-7-23(9-12(24)14(25)26)15-21-6-5-13(20)22-15;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,12H,7-9H2,(H,25,26)(H2,20,21,22);3-6,13H,2,7H2,1H3/q;-1/t12-;/m1./s1
InChIKeyFIVFDUFWDKWXNW-UTONKHPSSA-N
MW631.60 g/mol
LogP4.66
Rot. Bonds8

About (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide

(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide (PubChem CID 158045249) has the molecular formula C26H28F5N6O5S- and a molecular weight of 631.60 g/mol. Its IUPAC name is (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide.

Molecular Properties

Compound Name(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
PubChem CID158045249
Molecular FormulaC26H28F5N6O5S-
Molecular Weight631.60 g/mol
Exact Mass631.18
IUPAC Name(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
SMILESCCC(F)(F)c1ccc(C[NH-])cc1.Nc1ccnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C16H16F3N5O5S.C10H12F2N/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)24-8-7-23(9-12(24)14(25)26)15-21-6-5-13(20)22-15;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,12H,7-9H2,(H,25,26)(H2,20,21,22);3-6,13H,2,7H2,1H3/q;-1/t12-;/m1./s1
InChIKeyFIVFDUFWDKWXNW-UTONKHPSSA-N
XLogP4.66
TPSA162.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159110814
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-([1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171924529
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171923696
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 162622080
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-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-1-(4-phenylphenyl)sulfonyl-4-pyrido[3,4-b]pyrazin-2-ylpiperazine-2-carboxylic acid
CID 158049498
(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
CID 171932445
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 158829119
(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
(2R)-4-(2-oxo-1H-pyrimidin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91255107
(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91191790
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide?
The IUPAC name of (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide (CID 158045249) is (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide.
What is the SMILES notation for (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide?
The canonical SMILES for (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide is CCC(F)(F)c1ccc(C[NH-])cc1.Nc1ccnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1.
What is the InChIKey of (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide?
The InChIKey is FIVFDUFWDKWXNW-UTONKHPSSA-N. The full InChI is InChI=1S/C16H16F3N5O5S.C10H12F2N/c17-16(18,19)29-10-1-3-11(4-2-10)30(27,28)24-8-7-23(9-12(24)14(25)26)15-21-6-5-13(20)22-15;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-6,12H,7-9H2,(H,25,26)(H2,20,21,22);3-6,13H,2,7H2,1H3/q;-1/t12-;/m1./s1.
What are the key properties of (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide?
(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide has a molecular weight of 631.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide is sourced from PubChem (CID 158045249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).