2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H19F2N7O2 — CID 137049753

IUPAC2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H19F2N7O2/c1-11-13(16(29)25-7-12(8-25)24-6-4-18(19,20)10-24)9-27(22-11)17-21-15(28)14-3-2-5-26(14)23-17/h2-3,5,9,12H,4,6-8,10H2,1H3,(H,21,23,28)
InChIKeySUONMQIMZTZBCN-UHFFFAOYSA-N
MW403.39 g/mol
LogP0.68
Rot. Bonds3

About 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049753) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049753
Molecular FormulaC18H19F2N7O2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H19F2N7O2/c1-11-13(16(29)25-7-12(8-25)24-6-4-18(19,20)10-24)9-27(22-11)17-21-15(28)14-3-2-5-26(14)23-17/h2-3,5,9,12H,4,6-8,10H2,1H3,(H,21,23,28)
InChIKeySUONMQIMZTZBCN-UHFFFAOYSA-N
XLogP0.68
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049753) is 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC(N2CCC(F)(F)C2)C1.
What is the InChIKey of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SUONMQIMZTZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-11-13(16(29)25-7-12(8-25)24-6-4-18(19,20)10-24)9-27(22-11)17-21-15(28)14-3-2-5-26(14)23-17/h2-3,5,9,12H,4,6-8,10H2,1H3,(H,21,23,28).
What are the key properties of 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 403.39 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carbonyl]-3-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).