1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide

C28H29ClFN7O4 — CID 11238597

IUPAC1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCCN(C(=O)Cn2cc(C(=O)N(C)C)cn2)C1
InChIInChI=1S/C28H29ClFN7O4/c1-35(2)28(39)17-12-33-37(13-17)15-25(38)36-9-5-6-18(14-36)41-24-10-19-22(11-23(24)40-3)31-16-32-27(19)34-21-8-4-7-20(29)26(21)30/h4,7-8,10-13,16,18H,5-6,9,14-15H2,1-3H3,(H,31,32,34)/t18-/m1/s1
InChIKeyRDUOHFCPFGJCSM-GOSISDBHSA-N
MW582.04 g/mol
LogP4.14
Rot. Bonds8

About 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide

1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide (PubChem CID 11238597) has the molecular formula C28H29ClFN7O4 and a molecular weight of 582.04 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
PubChem CID11238597
Molecular FormulaC28H29ClFN7O4
Molecular Weight582.04 g/mol
Exact Mass581.20
IUPAC Name1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCCN(C(=O)Cn2cc(C(=O)N(C)C)cn2)C1
InChIInChI=1S/C28H29ClFN7O4/c1-35(2)28(39)17-12-33-37(13-17)15-25(38)36-9-5-6-18(14-36)41-24-10-19-22(11-23(24)40-3)31-16-32-27(19)34-21-8-4-7-20(29)26(21)30/h4,7-8,10-13,16,18H,5-6,9,14-15H2,1-3H3,(H,31,32,34)/t18-/m1/s1
InChIKeyRDUOHFCPFGJCSM-GOSISDBHSA-N
XLogP4.14
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.04
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide 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 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide (CID 11238597) is 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@@H]1CCCN(C(=O)Cn2cc(C(=O)N(C)C)cn2)C1.
What is the InChIKey of 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
The InChIKey is RDUOHFCPFGJCSM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29ClFN7O4/c1-35(2)28(39)17-12-33-37(13-17)15-25(38)36-9-5-6-18(14-36)41-24-10-19-22(11-23(24)40-3)31-16-32-27(19)34-21-8-4-7-20(29)26(21)30/h4,7-8,10-13,16,18H,5-6,9,14-15H2,1-3H3,(H,31,32,34)/t18-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide?
1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide has a molecular weight of 582.04 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 11238597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).