ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

C28H28FN5O5 — CID 134433375

IUPACethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1cc(COC(=O)c3ccc[nH]3)c[nH]1)CC2C
InChIInChI=1S/C28H28FN5O5/c1-3-38-28(37)24-21-15-33(13-17(2)25(21)34(32-24)14-18-6-8-20(29)9-7-18)26(35)23-11-19(12-31-23)16-39-27(36)22-5-4-10-30-22/h4-12,17,30-31H,3,13-16H2,1-2H3
InChIKeyKFHCLQJIGSEMIZ-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.02
Rot. Bonds8

About ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 134433375) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID134433375
Molecular FormulaC28H28FN5O5
Molecular Weight533.56 g/mol
Exact Mass533.21
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1cc(COC(=O)c3ccc[nH]3)c[nH]1)CC2C
InChIInChI=1S/C28H28FN5O5/c1-3-38-28(37)24-21-15-33(13-17(2)25(21)34(32-24)14-18-6-8-20(29)9-7-18)26(35)23-11-19(12-31-23)16-39-27(36)22-5-4-10-30-22/h4-12,17,30-31H,3,13-16H2,1-2H3
InChIKeyKFHCLQJIGSEMIZ-UHFFFAOYSA-N
XLogP4.02
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 134433375) is ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1cc(COC(=O)c3ccc[nH]3)c[nH]1)CC2C.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is KFHCLQJIGSEMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-3-38-28(37)24-21-15-33(13-17(2)25(21)34(32-24)14-18-6-8-20(29)9-7-18)26(35)23-11-19(12-31-23)16-39-27(36)22-5-4-10-30-22/h4-12,17,30-31H,3,13-16H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 533.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-[4-(1H-pyrrole-2-carbonyloxymethyl)-1H-pyrrole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 134433375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).