1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride

C32H29ClF8N10O6S — CID 159287339

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1C(N)=O.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C22H20F5N5O4S.C10H8F3N5O2.ClH/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(25,26)27)2-7-19(33)18-8-15(24)12-32(18)37(34,35)17-5-3-14(23)4-6-17;1-20-8-6(7(14)19)4-18(17-8)5-2-15-9(16-3-5)10(11,12)13;/h3-6,9-11,15,18H,2,7-8,12H2,1H3;2-4H,1H3,(H2,14,19);1H/t15-,18+;;/m1../s1
InChIKeyNHQNSAZPRBICSC-RZCPSWOESA-N
MW869.15 g/mol
LogP4.34
Rot. Bonds11

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 159287339) has the molecular formula C32H29ClF8N10O6S and a molecular weight of 869.15 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride
PubChem CID159287339
Molecular FormulaC32H29ClF8N10O6S
Molecular Weight869.15 g/mol
Exact Mass868.16
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1C(N)=O.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C22H20F5N5O4S.C10H8F3N5O2.ClH/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(25,26)27)2-7-19(33)18-8-15(24)12-32(18)37(34,35)17-5-3-14(23)4-6-17;1-20-8-6(7(14)19)4-18(17-8)5-2-15-9(16-3-5)10(11,12)13;/h3-6,9-11,15,18H,2,7-8,12H2,1H3;2-4H,1H3,(H2,14,19);1H/t15-,18+;;/m1../s1
InChIKeyNHQNSAZPRBICSC-RZCPSWOESA-N
XLogP4.34
TPSA203.20 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.15
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one
CID 147725318
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one
CID 148279758
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one
CID 157860227
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 158546284
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methanamine;hydrochloride
CID 161874970
3-[1-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 164052050

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride (CID 159287339) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1C(N)=O.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is NHQNSAZPRBICSC-RZCPSWOESA-N. The full InChI is InChI=1S/C22H20F5N5O4S.C10H8F3N5O2.ClH/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(25,26)27)2-7-19(33)18-8-15(24)12-32(18)37(34,35)17-5-3-14(23)4-6-17;1-20-8-6(7(14)19)4-18(17-8)5-2-15-9(16-3-5)10(11,12)13;/h3-6,9-11,15,18H,2,7-8,12H2,1H3;2-4H,1H3,(H2,14,19);1H/t15-,18+;;/m1../s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 869.15 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one;3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 159287339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).