diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate

C25H27FN4O5 — CID 91864715

IUPACdiethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)C[C@]2(C)C(=O)OCC
InChIInChI=1S/C25H27FN4O5/c1-4-34-23(32)20-18-14-29(22(31)19-7-6-12-27-19)15-25(3,24(33)35-5-2)21(18)30(28-20)13-16-8-10-17(26)11-9-16/h6-12,27H,4-5,13-15H2,1-3H3/t25-/m0/s1
InChIKeyASCGSUSMYZMALA-VWLOTQADSA-N
MW482.51 g/mol
LogP3.05
Rot. Bonds7

About diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate

diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate (PubChem CID 91864715) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate
PubChem CID91864715
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Namediethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)C[C@]2(C)C(=O)OCC
InChIInChI=1S/C25H27FN4O5/c1-4-34-23(32)20-18-14-29(22(31)19-7-6-12-27-19)15-25(3,24(33)35-5-2)21(18)30(28-20)13-16-8-10-17(26)11-9-16/h6-12,27H,4-5,13-15H2,1-3H3/t25-/m0/s1
InChIKeyASCGSUSMYZMALA-VWLOTQADSA-N
XLogP3.05
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
ethyl 5-{1-methyl-3-[(pyridin-4-ylmethyl)carbamoyl]-1H-pyrazol-5-yl}-1H-indole-2-carboxylate
CID 45377564
methyl 6-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24790581
N-[(1R)-1-phenylpropyl]-6-[2-(1-pyrazol-1-ylethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733926
6-[2-(1-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733928
Ethyl 4-(pyrazolo[1,5-a]pyridine-2-carbonylamino)benzoate
CID 20868507
Methyl 6-[[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
CID 44819881
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969
Ethyl 6-[(cyclopentylamino)carbonyl]-5-(3-fluorobenzyl)-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758808
[2-(diethylamino)-2-oxo-ethyl] 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-3-carboxylate
CID 507997

Frequently Asked Questions

What is the IUPAC name of diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate?
The IUPAC name of diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate (CID 91864715) is diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate.
What is the SMILES notation for diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate?
The canonical SMILES for diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)C[C@]2(C)C(=O)OCC.
What is the InChIKey of diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate?
The InChIKey is ASCGSUSMYZMALA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-4-34-23(32)20-18-14-29(22(31)19-7-6-12-27-19)15-25(3,24(33)35-5-2)21(18)30(28-20)13-16-8-10-17(26)11-9-16/h6-12,27H,4-5,13-15H2,1-3H3/t25-/m0/s1.
What are the key properties of diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate?
diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7S)-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3,7-dicarboxylate is sourced from PubChem (CID 91864715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).