1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid

C23H26F4N4O3 — CID 118561257

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H26F4N4O3/c24-17-5-3-15(4-6-17)12-31-19-13-30(11-8-18(19)21(28-31)23(25,26)27)20(32)14-29-9-1-2-16(7-10-29)22(33)34/h3-6,16H,1-2,7-14H2,(H,33,34)
InChIKeyHKMGNEDWYZHNKJ-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid

1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid (PubChem CID 118561257) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
PubChem CID118561257
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
SMILESO=C(O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
InChIInChI=1S/C23H26F4N4O3/c24-17-5-3-15(4-6-17)12-31-19-13-30(11-8-18(19)21(28-31)23(25,26)27)20(32)14-29-9-1-2-16(7-10-29)22(33)34/h3-6,16H,1-2,7-14H2,(H,33,34)
InChIKeyHKMGNEDWYZHNKJ-UHFFFAOYSA-N
XLogP3.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid (CID 118561257) is 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid is O=C(O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid?
The InChIKey is HKMGNEDWYZHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c24-17-5-3-15(4-6-17)12-31-19-13-30(11-8-18(19)21(28-31)23(25,26)27)20(32)14-29-9-1-2-16(7-10-29)22(33)34/h3-6,16H,1-2,7-14H2,(H,33,34).
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid?
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid has a molecular weight of 482.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid is sourced from PubChem (CID 118561257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).