[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C39H36ClF6N11O2 — CID 90409761

About [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 90409761) has the molecular formula C39H36ClF6N11O2 and a molecular weight of 840.23 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 90409761
• Molecular Formula: C39H36ClF6N11O2
• Molecular Weight: 840.23 g/mol
• Exact Mass: 839.26
• IUPAC Name: [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: CCc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)C2C.C[C@@H]1Cc2c(nnn2-c2ccn[nH]2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C21H20F3N5O.C18H16ClF3N6O/c1-3-14-7-5-10-25-19(14)29-17-9-11-28(13(2)18(17)26-27-29)20(30)15-6-4-8-16(12-15)21(22,23)24;1-9-8-13-16(25-26-28(13)14-6-7-23-24-14)10(2)27(9)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h4-8,10,12-13H,3,9,11H2,1-2H3;3-7,9-10H,8H2,1-2H3,(H,23,24)/t;9-,10-/m.1/s1
• InChIKey: KVAZRAITBDXHAK-SZYJBGPHSA-N
• XLogP: 7.81
• TPSA: 143.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.23
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 90409761) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is CCc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)C2C.C[C@@H]1Cc2c(nnn2-c2ccn[nH]2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is KVAZRAITBDXHAK-SZYJBGPHSA-N. The full InChI is InChI=1S/C21H20F3N5O.C18H16ClF3N6O/c1-3-14-7-5-10-25-19(14)29-17-9-11-28(13(2)18(17)26-27-29)20(30)15-6-4-8-16(12-15)21(22,23)24;1-9-8-13-16(25-26-28(13)14-6-7-23-24-14)10(2)27(9)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h4-8,10,12-13H,3,9,11H2,1-2H3;3-7,9-10H,8H2,1-2H3,(H,23,24)/t;9-,10-/m.1/s1.

What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 840.23 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90409761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).