2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C17H16F2N6O2 — CID 137049817

IUPAC2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C17H16F2N6O2/c1-10-11(14(27)23-8-16(9-23)6-17(18,19)7-16)5-25(21-10)15-20-13(26)12-3-2-4-24(12)22-15/h2-5H,6-9H2,1H3,(H,20,22,26)
InChIKeyJUWDUBFUTUSIMR-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.39
Rot. Bonds2

About 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049817) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049817
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C17H16F2N6O2/c1-10-11(14(27)23-8-16(9-23)6-17(18,19)7-16)5-25(21-10)15-20-13(26)12-3-2-4-24(12)22-15/h2-5H,6-9H2,1H3,(H,20,22,26)
InChIKeyJUWDUBFUTUSIMR-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 137049058
CID 137049058
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
4-(azetidine-1-carbonyl)-N-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 165415380
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049817) is 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-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-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC2(C1)CC(F)(F)C2.
What is the InChIKey of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JUWDUBFUTUSIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c1-10-11(14(27)23-8-16(9-23)6-17(18,19)7-16)5-25(21-10)15-20-13(26)12-3-2-4-24(12)22-15/h2-5H,6-9H2,1H3,(H,20,22,26).
What are the key properties of 2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-3-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 1.39, 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-2-azaspiro[3.3]heptane-2-carbonyl)-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).