[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone

C53H40Cl2F15N15O3 — CID 90408727

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1c2[nH]nc(C(F)(F)F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.Cc1nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)ncc1F
InChIInChI=1S/C19H15ClF4N6O.C18H13F5N6O.C16H12ClF6N3O/c1-9-13(21)8-25-18(26-9)30-14-6-7-29(10(2)16(14)27-28-30)17(31)11-4-3-5-12(15(11)20)19(22,23)24;1-9-2-15-14(26-27-29(15)17-24-6-13(20)7-25-17)8-28(9)16(30)10-3-11(18(21,22)23)5-12(19)4-10;1-7-12-9(13(25-24-12)16(21,22)23)5-6-26(7)14(27)8-3-2-4-10(11(8)17)15(18,19)20/h3-5,8,10H,6-7H2,1-2H3;3-7,9H,2,8H2,1H3;2-4,7H,5-6H2,1H3,(H,24,25)/t10-;;7-/m0.0/s1
InChIKeyGWBDKINTFZYFFO-VLEYSFKDSA-N
MW1290.88 g/mol
LogP11.74
Rot. Bonds5

About [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 90408727) has the molecular formula C53H40Cl2F15N15O3 and a molecular weight of 1290.88 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID90408727
Molecular FormulaC53H40Cl2F15N15O3
Molecular Weight1290.88 g/mol
Exact Mass1289.26
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESCC1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1c2[nH]nc(C(F)(F)F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.Cc1nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)ncc1F
InChIInChI=1S/C19H15ClF4N6O.C18H13F5N6O.C16H12ClF6N3O/c1-9-13(21)8-25-18(26-9)30-14-6-7-29(10(2)16(14)27-28-30)17(31)11-4-3-5-12(15(11)20)19(22,23)24;1-9-2-15-14(26-27-29(15)17-24-6-13(20)7-25-17)8-28(9)16(30)10-3-11(18(21,22)23)5-12(19)4-10;1-7-12-9(13(25-24-12)16(21,22)23)5-6-26(7)14(27)8-3-2-4-10(11(8)17)15(18,19)20/h3-5,8,10H,6-7H2,1-2H3;3-7,9H,2,8H2,1H3;2-4,7H,5-6H2,1H3,(H,24,25)/t10-;;7-/m0.0/s1
InChIKeyGWBDKINTFZYFFO-VLEYSFKDSA-N
XLogP11.74
TPSA202.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.88
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 90408727) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is CC1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cc(F)cc(C(F)(F)F)c1.C[C@H]1c2[nH]nc(C(F)(F)F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.Cc1nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)ncc1F.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is GWBDKINTFZYFFO-VLEYSFKDSA-N. The full InChI is InChI=1S/C19H15ClF4N6O.C18H13F5N6O.C16H12ClF6N3O/c1-9-13(21)8-25-18(26-9)30-14-6-7-29(10(2)16(14)27-28-30)17(31)11-4-3-5-12(15(11)20)19(22,23)24;1-9-2-15-14(26-27-29(15)17-24-6-13(20)7-25-17)8-28(9)16(30)10-3-11(18(21,22)23)5-12(19)4-10;1-7-12-9(13(25-24-12)16(21,22)23)5-6-26(7)14(27)8-3-2-4-10(11(8)17)15(18,19)20/h3-5,8,10H,6-7H2,1-2H3;3-7,9H,2,8H2,1H3;2-4,7H,5-6H2,1H3,(H,24,25)/t10-;;7-/m0.0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 1290.88 g/mol, XLogP of 11.74, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90408727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).