4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid

C33H31F2N7O4 — CID 69291361

IUPAC4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
SMILESCN1CCC(COc2cc3ncncc3cc2-c2cc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ccc2C(=O)O)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-9-7-20(8-10-41)18-46-30-13-29-21(14-36-19-37-29)11-26(30)25-12-22(5-6-24(25)33(44)45)39-23-15-38-42(16-23)17-31(43)40-28-4-2-3-27(34)32(28)35/h2-6,11-16,19-20,39H,7-10,17-18H2,1H3,(H,40,43)(H,44,45)
InChIKeyKFHVHLLAXDUYDE-UHFFFAOYSA-N
MW627.65 g/mol
LogP5.57
Rot. Bonds10

About 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid

4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid (PubChem CID 69291361) has the molecular formula C33H31F2N7O4 and a molecular weight of 627.65 g/mol. Its IUPAC name is 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
PubChem CID69291361
Molecular FormulaC33H31F2N7O4
Molecular Weight627.65 g/mol
Exact Mass627.24
IUPAC Name4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
SMILESCN1CCC(COc2cc3ncncc3cc2-c2cc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ccc2C(=O)O)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-9-7-20(8-10-41)18-46-30-13-29-21(14-36-19-37-29)11-26(30)25-12-22(5-6-24(25)33(44)45)39-23-15-38-42(16-23)17-31(43)40-28-4-2-3-27(34)32(28)35/h2-6,11-16,19-20,39H,7-10,17-18H2,1H3,(H,40,43)(H,44,45)
InChIKeyKFHVHLLAXDUYDE-UHFFFAOYSA-N
XLogP5.57
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The IUPAC name of 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid (CID 69291361) is 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The canonical SMILES for 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid is CN1CCC(COc2cc3ncncc3cc2-c2cc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ccc2C(=O)O)CC1.
What is the InChIKey of 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The InChIKey is KFHVHLLAXDUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O4/c1-41-9-7-20(8-10-41)18-46-30-13-29-21(14-36-19-37-29)11-26(30)25-12-22(5-6-24(25)33(44)45)39-23-15-38-42(16-23)17-31(43)40-28-4-2-3-27(34)32(28)35/h2-6,11-16,19-20,39H,7-10,17-18H2,1H3,(H,40,43)(H,44,45).
What are the key properties of 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid has a molecular weight of 627.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-2-[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 69291361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).