1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one

C33H26F3N7O2 — CID 166353871

IUPAC1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one
SMILESC[C@@H](c1c(F)cc(F)cc1F)n1cc(-c2cnn3c2CN(C(=O)c2ccc(=O)n(Cc4cccc5ccccc45)c2)CC3)nn1
InChIInChI=1S/C33H26F3N7O2/c1-20(32-27(35)13-24(34)14-28(32)36)43-18-29(38-39-43)26-15-37-42-12-11-40(19-30(26)42)33(45)23-9-10-31(44)41(17-23)16-22-7-4-6-21-5-2-3-8-25(21)22/h2-10,13-15,17-18,20H,11-12,16,19H2,1H3/t20-/m0/s1
InChIKeyXVOHVHLIDJRYNG-FQEVSTJZSA-N
MW609.61 g/mol
LogP5.19
Rot. Bonds6

About 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one

1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one (PubChem CID 166353871) has the molecular formula C33H26F3N7O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one
PubChem CID166353871
Molecular FormulaC33H26F3N7O2
Molecular Weight609.61 g/mol
Exact Mass609.21
IUPAC Name1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one
SMILESC[C@@H](c1c(F)cc(F)cc1F)n1cc(-c2cnn3c2CN(C(=O)c2ccc(=O)n(Cc4cccc5ccccc45)c2)CC3)nn1
InChIInChI=1S/C33H26F3N7O2/c1-20(32-27(35)13-24(34)14-28(32)36)43-18-29(38-39-43)26-15-37-42-12-11-40(19-30(26)42)33(45)23-9-10-31(44)41(17-23)16-22-7-4-6-21-5-2-3-8-25(21)22/h2-10,13-15,17-18,20H,11-12,16,19H2,1H3/t20-/m0/s1
InChIKeyXVOHVHLIDJRYNG-FQEVSTJZSA-N
XLogP5.19
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one (CID 166353871) is 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one is C[C@@H](c1c(F)cc(F)cc1F)n1cc(-c2cnn3c2CN(C(=O)c2ccc(=O)n(Cc4cccc5ccccc45)c2)CC3)nn1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one?
The InChIKey is XVOHVHLIDJRYNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-20(32-27(35)13-24(34)14-28(32)36)43-18-29(38-39-43)26-15-37-42-12-11-40(19-30(26)42)33(45)23-9-10-31(44)41(17-23)16-22-7-4-6-21-5-2-3-8-25(21)22/h2-10,13-15,17-18,20H,11-12,16,19H2,1H3/t20-/m0/s1.
What are the key properties of 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one?
1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one has a molecular weight of 609.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-5-[3-[1-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-2-one is sourced from PubChem (CID 166353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).