2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

C28H31FN8O3 — CID 90272157

IUPAC2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCc1ccc(-n2nc(C3CCN(C4CN(C(=O)OCCF)C4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H31FN8O3/c1-19-3-5-21(6-4-19)37-25(32-27(38)23-16-31-36-11-2-10-30-26(23)36)15-24(33-37)20-7-12-34(13-8-20)22-17-35(18-22)28(39)40-14-9-29/h2-6,10-11,15-16,20,22H,7-9,12-14,17-18H2,1H3,(H,32,38)
InChIKeyHUUVIFWEILTBEC-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.45
Rot. Bonds7

About 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 90272157) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID90272157
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCc1ccc(-n2nc(C3CCN(C4CN(C(=O)OCCF)C4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C28H31FN8O3/c1-19-3-5-21(6-4-19)37-25(32-27(38)23-16-31-36-11-2-10-30-26(23)36)15-24(33-37)20-7-12-34(13-8-20)22-17-35(18-22)28(39)40-14-9-29/h2-6,10-11,15-16,20,22H,7-9,12-14,17-18H2,1H3,(H,32,38)
InChIKeyHUUVIFWEILTBEC-UHFFFAOYSA-N
XLogP3.45
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 90272157) is 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is Cc1ccc(-n2nc(C3CCN(C4CN(C(=O)OCCF)C4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is HUUVIFWEILTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-19-3-5-21(6-4-19)37-25(32-27(38)23-16-31-36-11-2-10-30-26(23)36)15-24(33-37)20-7-12-34(13-8-20)22-17-35(18-22)28(39)40-14-9-29/h2-6,10-11,15-16,20,22H,7-9,12-14,17-18H2,1H3,(H,32,38).
What are the key properties of 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?
2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 90272157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).