2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C17H16F2N6O2 — CID 137049101

IUPAC2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CC(F)(F)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C17H16F2N6O2/c1-9-11(15(27)23-7-10-5-17(18,19)12(10)8-23)6-20-25(9)16-21-14(26)13-3-2-4-24(13)22-16/h2-4,6,10,12H,5,7-8H2,1H3,(H,21,22,26)
InChIKeyGLDUQCMUGJWBKK-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.24
Rot. Bonds2

About 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049101) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049101
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CC(F)(F)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C17H16F2N6O2/c1-9-11(15(27)23-7-10-5-17(18,19)12(10)8-23)6-20-25(9)16-21-14(26)13-3-2-4-24(13)22-16/h2-4,6,10,12H,5,7-8H2,1H3,(H,21,22,26)
InChIKeyGLDUQCMUGJWBKK-UHFFFAOYSA-N
XLogP1.24
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049101) is 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC3CC(F)(F)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GLDUQCMUGJWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-9-11(15(27)23-7-10-5-17(18,19)12(10)8-23)6-20-25(9)16-21-14(26)13-3-2-4-24(13)22-16/h2-4,6,10,12H,5,7-8H2,1H3,(H,21,22,26).
What are the key properties of 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 374.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).