(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide

C21H19Cl2F2N5O2 — CID 142342757

IUPAC(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2ncnc(NC3=CC(Cl)=C(F)CC3)c2c1)[C@@H]1CCCN1C(=O)C(F)Cl
InChIInChI=1S/C21H19Cl2F2N5O2/c22-14-9-12(3-5-15(14)24)28-19-13-8-11(4-6-16(13)26-10-27-19)29-20(31)17-2-1-7-30(17)21(32)18(23)25/h4,6,8-10,17-18H,1-3,5,7H2,(H,29,31)(H,26,27,28)/t17-,18?/m0/s1
InChIKeyDLHRPAKXRVUNIX-ZENAZSQFSA-N
MW482.32 g/mol
LogP4.60
Rot. Bonds5

About (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 142342757) has the molecular formula C21H19Cl2F2N5O2 and a molecular weight of 482.32 g/mol. Its IUPAC name is (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID142342757
Molecular FormulaC21H19Cl2F2N5O2
Molecular Weight482.32 g/mol
Exact Mass481.09
IUPAC Name(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2ncnc(NC3=CC(Cl)=C(F)CC3)c2c1)[C@@H]1CCCN1C(=O)C(F)Cl
InChIInChI=1S/C21H19Cl2F2N5O2/c22-14-9-12(3-5-15(14)24)28-19-13-8-11(4-6-16(13)26-10-27-19)29-20(31)17-2-1-7-30(17)21(32)18(23)25/h4,6,8-10,17-18H,1-3,5,7H2,(H,29,31)(H,26,27,28)/t17-,18?/m0/s1
InChIKeyDLHRPAKXRVUNIX-ZENAZSQFSA-N
XLogP4.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

n-((1r,2s,5r)-5-(Tert-butylamino)-2-((s)-2-oxo-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725180
Bms-681
CID 68764898
N-[3-(4-Aminoquinazolin-6-Yl)-5-Fluorophenyl]-2-(Pyrrolidin-1-Yl)acetamide
CID 72705490
2-Chloro-N-[4-(3-iodo-phenylamino)-quinazolin-6-yl]-acetamide
CID 10320940
(s)-1-((1s,2s,4r)-2-Isopropyl-4-(isopropyl(methyl)amino)cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 16064151
N-((1r,2s,5r)-5-(isopropyl(methyl)amino)-2-((s)-2-oxo-3-((6-(trifluoromethyl)quinazolin-4-yl)amino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725177
(S)-1-((1S,2R,4R)-2-ethyl-4-(isopropyl(methyl)amino)-cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 68764925
1-(2-Chloroethyl)-3-{[4-(3-methylphenyl)amino]quinazolin-6-yl}urea
CID 11717370
N-((1R,2S,5R)-5-(methylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794583
N-((1R,2S,5R)-5-(dimethylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794585
N-((1R,2S,5R)-5-(isopropylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794624
N-((1R,2S,5R)-5-amino-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794656

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 142342757) is (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2ncnc(NC3=CC(Cl)=C(F)CC3)c2c1)[C@@H]1CCCN1C(=O)C(F)Cl.
What is the InChIKey of (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is DLHRPAKXRVUNIX-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H19Cl2F2N5O2/c22-14-9-12(3-5-15(14)24)28-19-13-8-11(4-6-16(13)26-10-27-19)29-20(31)17-2-1-7-30(17)21(32)18(23)25/h4,6,8-10,17-18H,1-3,5,7H2,(H,29,31)(H,26,27,28)/t17-,18?/m0/s1.
What are the key properties of (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 482.32 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142342757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).