(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

C47H46ClF8N9O7S2 — CID 159588970

IUPAC(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESC[C@H]1CCC(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C24H22F4N4O3S.C12H14FNO4S.C11H9F3N4.ClH/c1-15-2-9-21(32(15)36(34,35)19-7-4-17(25)5-8-19)22(33)10-6-18-12-20(31-14-30-18)16-3-11-23(29-13-16)24(26,27)28;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-8,11-15,21H,2,6,9-10H2,1H3;3-6,8,11H,2,7H2,1H3,(H,15,16);1-3,5-6H,4,15H2;1H/t15-,21?;8-,11-;;/m00../s1
InChIKeyDVDQYORRFSRXHA-DJXQRETHSA-N
MW1100.51 g/mol
LogP8.33
Rot. Bonds12

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride

(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 159588970) has the molecular formula C47H46ClF8N9O7S2 and a molecular weight of 1100.51 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 CID159588970
Molecular FormulaC47H46ClF8N9O7S2
Molecular Weight1100.51 g/mol
Exact Mass1099.25
IUPAC Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
SMILESC[C@H]1CCC(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C24H22F4N4O3S.C12H14FNO4S.C11H9F3N4.ClH/c1-15-2-9-21(32(15)36(34,35)19-7-4-17(25)5-8-19)22(33)10-6-18-12-20(31-14-30-18)16-3-11-23(29-13-16)24(26,27)28;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-8,11-15,21H,2,6,9-10H2,1H3;3-6,8,11H,2,7H2,1H3,(H,15,16);1-3,5-6H,4,15H2;1H/t15-,21?;8-,11-;;/m00../s1
InChIKeyDVDQYORRFSRXHA-DJXQRETHSA-N
XLogP8.33
TPSA232.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.51
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 159588970) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 C[C@H]1CCC(C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc(F)cc1.Cl.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 DVDQYORRFSRXHA-DJXQRETHSA-N. The full InChI is InChI=1S/C24H22F4N4O3S.C12H14FNO4S.C11H9F3N4.ClH/c1-15-2-9-21(32(15)36(34,35)19-7-4-17(25)5-8-19)22(33)10-6-18-12-20(31-14-30-18)16-3-11-23(29-13-16)24(26,27)28;1-8-2-7-11(12(15)16)14(8)19(17,18)10-5-3-9(13)4-6-10;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;/h3-5,7-8,11-15,21H,2,6,9-10H2,1H3;3-6,8,11H,2,7H2,1H3,(H,15,16);1-3,5-6H,4,15H2;1H/t15-,21?;8-,11-;;/m00../s1.
What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride?
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 1100.51 g/mol, XLogP of 8.33, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-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 159588970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).