ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C34H31FN6O5 — CID 90655893

About ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 90655893) has the molecular formula C34H31FN6O5 and a molecular weight of 622.66 g/mol. Its IUPAC name is ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 90655893
• Molecular Formula: C34H31FN6O5
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.23
• IUPAC Name: ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1Oc1ccccc1C(=O)OCC
• InChI: InChI=1S/C34H31FN6O5/c1-3-44-33(42)23-11-6-8-15-28(23)46-29-19-37-32(39-31(29)38-26-16-17-36-18-24(26)34(43)45-4-2)30-22-12-9-14-27(22)41(40-30)20-21-10-5-7-13-25(21)35/h5-8,10-11,13,15-19H,3-4,9,12,14,20H2,1-2H3,(H,36,37,38,39)
• InChIKey: MUWIFASJZRARST-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 90655893) is ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1Oc1ccccc1C(=O)OCC.

What is the InChIKey of ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The InChIKey is MUWIFASJZRARST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O5/c1-3-44-33(42)23-11-6-8-15-28(23)46-29-19-37-32(39-31(29)38-26-16-17-36-18-24(26)34(43)45-4-2)30-22-12-9-14-27(22)41(40-30)20-21-10-5-7-13-25(21)35/h5-8,10-11,13,15-19H,3-4,9,12,14,20H2,1-2H3,(H,36,37,38,39).

What are the key properties of ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 622.66 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-(2-ethoxycarbonylphenoxy)-2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90655893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).