1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide

C24H24FN7O — CID 145015015

IUPAC1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)CN(c2ncnn3cc(-c4cnn5c4CCC5)cc23)C1
InChIInChI=1S/C24H24FN7O/c1-24(23(33)26-10-16-4-6-18(25)7-5-16)13-30(14-24)22-21-9-17(12-32(21)29-15-27-22)19-11-28-31-8-2-3-20(19)31/h4-7,9,11-12,15H,2-3,8,10,13-14H2,1H3,(H,26,33)
InChIKeyDSCHPMWPYLFGKH-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.82
Rot. Bonds5

About 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide

1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide (PubChem CID 145015015) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
PubChem CID145015015
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)CN(c2ncnn3cc(-c4cnn5c4CCC5)cc23)C1
InChIInChI=1S/C24H24FN7O/c1-24(23(33)26-10-16-4-6-18(25)7-5-16)13-30(14-24)22-21-9-17(12-32(21)29-15-27-22)19-11-28-31-8-2-3-20(19)31/h4-7,9,11-12,15H,2-3,8,10,13-14H2,1H3,(H,26,33)
InChIKeyDSCHPMWPYLFGKH-UHFFFAOYSA-N
XLogP2.82
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145015049
3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698023
N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697017
N-[(1S)-1-(4-chlorophenyl)propyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696921
1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide
CID 145015034
N-[(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196338
N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696805
1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696978
1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 118696858
N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032881

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The IUPAC name of 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide (CID 145015015) is 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide is CC1(C(=O)NCc2ccc(F)cc2)CN(c2ncnn3cc(-c4cnn5c4CCC5)cc23)C1.
What is the InChIKey of 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
The InChIKey is DSCHPMWPYLFGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-24(23(33)26-10-16-4-6-18(25)7-5-16)13-30(14-24)22-21-9-17(12-32(21)29-15-27-22)19-11-28-31-8-2-3-20(19)31/h4-7,9,11-12,15H,2-3,8,10,13-14H2,1H3,(H,26,33).
What are the key properties of 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide?
1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 145015015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).