(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

C49H50ClF8N9O9S2 — CID 159404242

IUPAC(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESCOC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C25H24F4N4O4S.C13H16FNO5S.C11H9F3N4.ClH/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;1-20-9-13(12(16)17)7-2-8-15(13)21(18,19)11-5-3-10(14)4-6-11;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;3-6H,2,7-9H2,1H3,(H,16,17);1-3,5-6H,4,15H2;1H/t24-;13-;;/m11../s1
InChIKeyQIUPGSIZCLOEPO-HMYFEYGRSA-N
MW1160.56 g/mol
LogP7.59
Rot. Bonds16

About (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride (PubChem CID 159404242) has the molecular formula C49H50ClF8N9O9S2 and a molecular weight of 1160.56 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
PubChem CID159404242
Molecular FormulaC49H50ClF8N9O9S2
Molecular Weight1160.56 g/mol
Exact Mass1159.27
IUPAC Name(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESCOC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C25H24F4N4O4S.C13H16FNO5S.C11H9F3N4.ClH/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;1-20-9-13(12(16)17)7-2-8-15(13)21(18,19)11-5-3-10(14)4-6-11;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;3-6H,2,7-9H2,1H3,(H,16,17);1-3,5-6H,4,15H2;1H/t24-;13-;;/m11../s1
InChIKeyQIUPGSIZCLOEPO-HMYFEYGRSA-N
XLogP7.59
TPSA250.95 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.56
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride with MolForge

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157347426
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanamine
CID 157282510
(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008347
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159941530
1-[(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157347425
1-[(2S,5R)-4-fluoro-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159814531
tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379468
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
CID 157312343
tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157296601
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167787662
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?
The IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride (CID 159404242) is (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride is COC[C@@]1(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.COC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?
The InChIKey is QIUPGSIZCLOEPO-HMYFEYGRSA-N. The full InChI is InChI=1S/C25H24F4N4O4S.C13H16FNO5S.C11H9F3N4.ClH/c1-37-15-24(11-2-12-33(24)38(35,36)20-7-4-18(26)5-8-20)23(34)10-6-19-13-21(32-16-31-19)17-3-9-22(30-14-17)25(27,28)29;1-20-9-13(12(16)17)7-2-8-15(13)21(18,19)11-5-3-10(14)4-6-11;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-9,13-14,16H,2,6,10-12,15H2,1H3;3-6H,2,7-9H2,1H3,(H,16,17);1-3,5-6H,4,15H2;1H/t24-;13-;;/m11../s1.
What are the key properties of (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?
(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride has a molecular weight of 1160.56 g/mol, XLogP of 7.59, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid;1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 159404242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).