trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride

C20H18ClF3N4O4S — CID 159806279

IUPACtrans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1)C(=O)O.Cl
InChIInChI=1S/C20H17F3N4O4S.ClH/c1-12-17(13-5-3-2-4-6-13)19(12,18(28)29)26-32(30,31)15-7-8-16(24-10-15)27-11-14(9-25-27)20(21,22)23;/h2-12,17,26H,1H3,(H,28,29);1H/t12?,17-,19+;/m1./s1
InChIKeyVPPQOYLVRVQVDP-HTEPOGLISA-N
MW502.90 g/mol
LogP3.24
Rot. Bonds6

About trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride

trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 159806279) has the molecular formula C20H18ClF3N4O4S and a molecular weight of 502.90 g/mol. Its IUPAC name is trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID159806279
Molecular FormulaC20H18ClF3N4O4S
Molecular Weight502.90 g/mol
Exact Mass502.07
IUPAC Nametrans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1)C(=O)O.Cl
InChIInChI=1S/C20H17F3N4O4S.ClH/c1-12-17(13-5-3-2-4-6-13)19(12,18(28)29)26-32(30,31)15-7-8-16(24-10-15)27-11-14(9-25-27)20(21,22)23;/h2-12,17,26H,1H3,(H,28,29);1H/t12?,17-,19+;/m1./s1
InChIKeyVPPQOYLVRVQVDP-HTEPOGLISA-N
XLogP3.24
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 67526456
6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 170964811
trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897921
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59826684
N-(1,6-dimethylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 170965119
N-(1,5-dimethylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 171463665
N-(6-methoxy-2-methylindazol-7-yl)-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 170964743
[ethenyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]amino]methylidenenickel
CID 170964550
trans-(1S,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxamide
CID 70897881
N-(1-pyridin-2-ylpyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 166211989
cis-(1S,3S)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692960
trans-(1S,3R)-2-methyl-1-[[4-(4-methylcyclohexyl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169426908

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride (CID 159806279) is trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1)C(=O)O.Cl.
What is the InChIKey of trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is VPPQOYLVRVQVDP-HTEPOGLISA-N. The full InChI is InChI=1S/C20H17F3N4O4S.ClH/c1-12-17(13-5-3-2-4-6-13)19(12,18(28)29)26-32(30,31)15-7-8-16(24-10-15)27-11-14(9-25-27)20(21,22)23;/h2-12,17,26H,1H3,(H,28,29);1H/t12?,17-,19+;/m1./s1.
What are the key properties of trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 502.90 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 159806279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).