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

C23H23FN4O5 — CID 91864698

IUPAC(7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@]1(C)CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21
InChIInChI=1S/C23H23FN4O5/c1-3-33-22(32)23(2)13-27(20(29)17-5-4-10-25-17)12-16-18(21(30)31)26-28(19(16)23)11-14-6-8-15(24)9-7-14/h4-10,25H,3,11-13H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyGQUJZLIYGUKDKO-QHCPKHFHSA-N
MW454.46 g/mol
LogP2.57
Rot. Bonds6

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

(7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 91864698) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID91864698
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCCOC(=O)[C@@]1(C)CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21
InChIInChI=1S/C23H23FN4O5/c1-3-33-22(32)23(2)13-27(20(29)17-5-4-10-25-17)12-16-18(21(30)31)26-28(19(16)23)11-14-6-8-15(24)9-7-14/h4-10,25H,3,11-13H2,1-2H3,(H,30,31)/t23-/m0/s1
InChIKeyGQUJZLIYGUKDKO-QHCPKHFHSA-N
XLogP2.57
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (CID 91864698) is (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is CCOC(=O)[C@@]1(C)CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.
What is the InChIKey of (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is GQUJZLIYGUKDKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-3-33-22(32)23(2)13-27(20(29)17-5-4-10-25-17)12-16-18(21(30)31)26-28(19(16)23)11-14-6-8-15(24)9-7-14/h4-10,25H,3,11-13H2,1-2H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
(7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethoxycarbonyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 91864698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).