N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid

C23H23Cl2F4N5O5S — CID 175794054

IUPACN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(S(=O)(=O)Nc2ccc(F)c(Nc3ccc4ncn(C)c(=O)c4c3Cl)c2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN5O3S.C2HF3O2/c1-3-12-8-9-29(10-12)33(31,32)27-16-5-4-13(24)20(19(16)23)26-15-7-6-14-17(18(15)22)21(30)28(2)11-25-14;3-2(4,5)1(6)7/h4-7,11-12,26-27H,3,8-10H2,1-2H3;(H,6,7)
InChIKeyBZOCQXVNXYAGNF-UHFFFAOYSA-N
MW628.43 g/mol
LogP5.14
Rot. Bonds6

About N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175794054) has the molecular formula C23H23Cl2F4N5O5S and a molecular weight of 628.43 g/mol. Its IUPAC name is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175794054
Molecular FormulaC23H23Cl2F4N5O5S
Molecular Weight628.43 g/mol
Exact Mass627.07
IUPAC NameN-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(S(=O)(=O)Nc2ccc(F)c(Nc3ccc4ncn(C)c(=O)c4c3Cl)c2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2FN5O3S.C2HF3O2/c1-3-12-8-9-29(10-12)33(31,32)27-16-5-4-13(24)20(19(16)23)26-15-7-6-14-17(18(15)22)21(30)28(2)11-25-14;3-2(4,5)1(6)7/h4-7,11-12,26-27H,3,8-10H2,1-2H3;(H,6,7)
InChIKeyBZOCQXVNXYAGNF-UHFFFAOYSA-N
XLogP5.14
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 175428669
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
CID 166885112
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428732
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428631
N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
CID 165149868
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155443806
tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide
CID 175880852
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 175794054) is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid is CCC1CCN(S(=O)(=O)Nc2ccc(F)c(Nc3ccc4ncn(C)c(=O)c4c3Cl)c2Cl)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BZOCQXVNXYAGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O3S.C2HF3O2/c1-3-12-8-9-29(10-12)33(31,32)27-16-5-4-13(24)20(19(16)23)26-15-7-6-14-17(18(15)22)21(30)28(2)11-25-14;3-2(4,5)1(6)7/h4-7,11-12,26-27H,3,8-10H2,1-2H3;(H,6,7).
What are the key properties of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid?
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175794054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).