2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid

C21H21ClF4N4O3 — CID 118561295

IUPAC2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1
InChIInChI=1S/C21H21ClF4N4O3/c22-14-2-1-12(16(23)7-14)9-30-17-10-29(6-4-15(17)19(27-30)21(24,25)26)20(33)13-3-5-28(8-13)11-18(31)32/h1-2,7,13H,3-6,8-11H2,(H,31,32)
InChIKeyCPRUBOWVHQTSIZ-UHFFFAOYSA-N
MW488.87 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid

2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 118561295) has the molecular formula C21H21ClF4N4O3 and a molecular weight of 488.87 g/mol. Its IUPAC name is 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID118561295
Molecular FormulaC21H21ClF4N4O3
Molecular Weight488.87 g/mol
Exact Mass488.12
IUPAC Name2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1
InChIInChI=1S/C21H21ClF4N4O3/c22-14-2-1-12(16(23)7-14)9-30-17-10-29(6-4-15(17)19(27-30)21(24,25)26)20(33)13-3-5-28(8-13)11-18(31)32/h1-2,7,13H,3-6,8-11H2,(H,31,32)
InChIKeyCPRUBOWVHQTSIZ-UHFFFAOYSA-N
XLogP3.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid (CID 118561295) is 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)C1.
What is the InChIKey of 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is CPRUBOWVHQTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O3/c22-14-2-1-12(16(23)7-14)9-30-17-10-29(6-4-15(17)19(27-30)21(24,25)26)20(33)13-3-5-28(8-13)11-18(31)32/h1-2,7,13H,3-6,8-11H2,(H,31,32).
What are the key properties of 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid?
2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 488.87 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 118561295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).