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

C33H31F2N7O4 — CID 69291357

IUPAC2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
SMILESCN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2-c2ccccc2C(=O)O)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-11-9-20(10-12-41)18-46-29-14-28-25(13-24(29)22-5-2-3-6-23(22)33(44)45)32(37-19-36-28)39-21-15-38-42(16-21)17-30(43)40-27-8-4-7-26(34)31(27)35/h2-8,13-16,19-20H,9-12,17-18H2,1H3,(H,40,43)(H,44,45)(H,36,37,39)
InChIKeyJXDKARYXYBGQQK-UHFFFAOYSA-N
MW627.65 g/mol
LogP5.57
Rot. Bonds10

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

2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid (PubChem CID 69291357) has the molecular formula C33H31F2N7O4 and a molecular weight of 627.65 g/mol. Its IUPAC name is 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
PubChem CID69291357
Molecular FormulaC33H31F2N7O4
Molecular Weight627.65 g/mol
Exact Mass627.24
IUPAC Name2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid
SMILESCN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2-c2ccccc2C(=O)O)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-11-9-20(10-12-41)18-46-29-14-28-25(13-24(29)22-5-2-3-6-23(22)33(44)45)32(37-19-36-28)39-21-15-38-42(16-21)17-30(43)40-27-8-4-7-26(34)31(27)35/h2-8,13-16,19-20H,9-12,17-18H2,1H3,(H,40,43)(H,44,45)(H,36,37,39)
InChIKeyJXDKARYXYBGQQK-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 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-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 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The IUPAC name of 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid (CID 69291357) is 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The canonical SMILES for 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid is CN1CCC(COc2cc3ncnc(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)c3cc2-c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
The InChIKey is JXDKARYXYBGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O4/c1-41-11-9-20(10-12-41)18-46-29-14-28-25(13-24(29)22-5-2-3-6-23(22)33(44)45)32(37-19-36-28)39-21-15-38-42(16-21)17-30(43)40-27-8-4-7-26(34)31(27)35/h2-8,13-16,19-20H,9-12,17-18H2,1H3,(H,40,43)(H,44,45)(H,36,37,39).
What are the key properties of 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid?
2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-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 2-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 69291357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).