[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C27H28F5N7O5S — CID 171923696

IUPAC[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2cnc3nc[nH]c3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6O5S.C10H13F2N/c18-17(19,20)31-10-1-3-11(4-2-10)32(29,30)26-6-5-25(8-12(26)16(27)28)13-7-21-14-15(24-13)23-9-22-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7,9,12H,5-6,8H2,(H,27,28)(H,21,22,23,24);3-6H,2,7,13H2,1H3/t12-;/m1./s1
InChIKeyZYJPZAPQICQUPP-UTONKHPSSA-N
MW657.62 g/mol
LogP3.86
Rot. Bonds8

About [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 171923696) has the molecular formula C27H28F5N7O5S and a molecular weight of 657.62 g/mol. Its IUPAC name is [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID171923696
Molecular FormulaC27H28F5N7O5S
Molecular Weight657.62 g/mol
Exact Mass657.18
IUPAC Name[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2cnc3nc[nH]c3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3N6O5S.C10H13F2N/c18-17(19,20)31-10-1-3-11(4-2-10)32(29,30)26-6-5-25(8-12(26)16(27)28)13-7-21-14-15(24-13)23-9-22-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7,9,12H,5-6,8H2,(H,27,28)(H,21,22,23,24);3-6H,2,7,13H2,1H3/t12-;/m1./s1
InChIKeyZYJPZAPQICQUPP-UTONKHPSSA-N
XLogP3.86
TPSA167.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.62
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of [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) is [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is CCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2cnc3nc[nH]c3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is ZYJPZAPQICQUPP-UTONKHPSSA-N. The full InChI is InChI=1S/C17H15F3N6O5S.C10H13F2N/c18-17(19,20)31-10-1-3-11(4-2-10)32(29,30)26-6-5-25(8-12(26)16(27)28)13-7-21-14-15(24-13)23-9-22-14;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7,9,12H,5-6,8H2,(H,27,28)(H,21,22,23,24);3-6H,2,7,13H2,1H3/t12-;/m1./s1.
What are the key properties of [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 657.62 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 171923696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).