3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C27H29F3N4O4S — CID 163242888

IUPAC3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(CC[C@H](N)CC2(C(F)(F)F)CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C27H29F3N4O4S/c1-16-5-3-6-17(2)23(16)22-14-20(10-9-19(31)15-26(11-12-26)27(28,29)30)32-25(33-22)34-39(37,38)21-8-4-7-18(13-21)24(35)36/h3-8,13-14,19H,9-12,15,31H2,1-2H3,(H,35,36)(H,32,33,34)/t19-/m0/s1
InChIKeyGCAUIPOKQHBLBO-IBGZPJMESA-N
MW562.61 g/mol
LogP5.25
Rot. Bonds10

About 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242888) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163242888
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(CC[C@H](N)CC2(C(F)(F)F)CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C27H29F3N4O4S/c1-16-5-3-6-17(2)23(16)22-14-20(10-9-19(31)15-26(11-12-26)27(28,29)30)32-25(33-22)34-39(37,38)21-8-4-7-18(13-21)24(35)36/h3-8,13-14,19H,9-12,15,31H2,1-2H3,(H,35,36)(H,32,33,34)/t19-/m0/s1
InChIKeyGCAUIPOKQHBLBO-IBGZPJMESA-N
XLogP5.25
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242888) is 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(CC[C@H](N)CC2(C(F)(F)F)CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is GCAUIPOKQHBLBO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-16-5-3-6-17(2)23(16)22-14-20(10-9-19(31)15-26(11-12-26)27(28,29)30)32-25(33-22)34-39(37,38)21-8-4-7-18(13-21)24(35)36/h3-8,13-14,19H,9-12,15,31H2,1-2H3,(H,35,36)(H,32,33,34)/t19-/m0/s1.
What are the key properties of 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 562.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-3-amino-4-[1-(trifluoromethyl)cyclopropyl]butyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).