4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide

C24H23FN6O2 — CID 134431178

IUPAC4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12
InChIInChI=1S/C24H23FN6O2/c1-3-16-12-20(24(33)30-10-9-29-8-4-5-21(29)14(30)2)27-22-13-19(28-31(16)22)17-7-6-15(23(26)32)11-18(17)25/h4-8,11-14H,3,9-10H2,1-2H3,(H2,26,32)
InChIKeyOQBULOROVWFDLV-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.22
Rot. Bonds4

About 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide

4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide (PubChem CID 134431178) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide
PubChem CID134431178
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12
InChIInChI=1S/C24H23FN6O2/c1-3-16-12-20(24(33)30-10-9-29-8-4-5-21(29)14(30)2)27-22-13-19(28-31(16)22)17-7-6-15(23(26)32)11-18(17)25/h4-8,11-14H,3,9-10H2,1-2H3,(H2,26,32)
InChIKeyOQBULOROVWFDLV-UHFFFAOYSA-N
XLogP3.22
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate
CID 139400789
6-[4-[7-ethyl-5-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431108
ethyl 2-(4-carbamoyl-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 122663426
ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
CID 134430936
6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431106
3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 122663505
4-[7-ethyl-5-[(2R)-2-methylpiperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 134431057
6-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-5-fluoronaphthalene-2-carboxylic acid
CID 134431110
ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
CID 134430822
[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 161317751
ethyl 6-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluoro-N-methylanilino]pyridine-3-carboxylate
CID 134430950
trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 139400808

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide?
The IUPAC name of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide (CID 134431178) is 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide is CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C(N)=O)cc3F)nn12.
What is the InChIKey of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide?
The InChIKey is OQBULOROVWFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-3-16-12-20(24(33)30-10-9-29-8-4-5-21(29)14(30)2)27-22-13-19(28-31(16)22)17-7-6-15(23(26)32)11-18(17)25/h4-8,11-14H,3,9-10H2,1-2H3,(H2,26,32).
What are the key properties of 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide?
4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide has a molecular weight of 446.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 134431178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).