4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid

C40H48F2N10O4 — CID 177123306

IUPAC4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3CCN(c4ccc(C(=O)O)cc4)CC3)CC2)C1
InChIInChI=1S/C40H48F2N10O4/c1-43-40(56)50-15-11-34-33(24-50)38(51-12-3-4-27-20-31(28-22-44-46(2)23-28)32(37(41)42)21-35(27)51)45-52(34)30-9-13-49(14-10-30)36(53)25-47-16-18-48(19-17-47)29-7-5-26(6-8-29)39(54)55/h5-8,20-23,30,37H,3-4,9-19,24-25H2,1-2H3,(H,43,56)(H,54,55)
InChIKeyKZYMGRBGSSHTTI-UHFFFAOYSA-N
MW770.89 g/mol
LogP4.69
Rot. Bonds8

About 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid

4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 177123306) has the molecular formula C40H48F2N10O4 and a molecular weight of 770.89 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID177123306
Molecular FormulaC40H48F2N10O4
Molecular Weight770.89 g/mol
Exact Mass770.38
IUPAC Name4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3CCN(c4ccc(C(=O)O)cc4)CC3)CC2)C1
InChIInChI=1S/C40H48F2N10O4/c1-43-40(56)50-15-11-34-33(24-50)38(51-12-3-4-27-20-31(28-22-44-46(2)23-28)32(37(41)42)21-35(27)51)45-52(34)30-9-13-49(14-10-30)36(53)25-47-16-18-48(19-17-47)29-7-5-26(6-8-29)39(54)55/h5-8,20-23,30,37H,3-4,9-19,24-25H2,1-2H3,(H,43,56)(H,54,55)
InChIKeyKZYMGRBGSSHTTI-UHFFFAOYSA-N
XLogP4.69
TPSA135.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.89
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 177123306) is 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3CCN(c4ccc(C(=O)O)cc4)CC3)CC2)C1.
What is the InChIKey of 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is KZYMGRBGSSHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N10O4/c1-43-40(56)50-15-11-34-33(24-50)38(51-12-3-4-27-20-31(28-22-44-46(2)23-28)32(37(41)42)21-35(27)51)45-52(34)30-9-13-49(14-10-30)36(53)25-47-16-18-48(19-17-47)29-7-5-26(6-8-29)39(54)55/h5-8,20-23,30,37H,3-4,9-19,24-25H2,1-2H3,(H,43,56)(H,54,55).
What are the key properties of 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid?
4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 770.89 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(methylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 177123306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).