(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C20H19ClF3N5O3S — CID 165149911

IUPAC(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCc1c(Nc2c(F)c(F)cc(NS(=O)(=O)N3CC[C@@H](F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF3N5O3S/c1-10-13(3-4-14-16(10)20(30)28(2)9-25-14)26-19-17(21)15(7-12(23)18(19)24)27-33(31,32)29-6-5-11(22)8-29/h3-4,7,9,11,26-27H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyHZSDBRMQAPWREG-LLVKDONJSA-N
MW501.92 g/mol
LogP3.62
Rot. Bonds5

About (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 165149911) has the molecular formula C20H19ClF3N5O3S and a molecular weight of 501.92 g/mol. Its IUPAC name is (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID165149911
Molecular FormulaC20H19ClF3N5O3S
Molecular Weight501.92 g/mol
Exact Mass501.08
IUPAC Name(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCc1c(Nc2c(F)c(F)cc(NS(=O)(=O)N3CC[C@@H](F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF3N5O3S/c1-10-13(3-4-14-16(10)20(30)28(2)9-25-14)26-19-17(21)15(7-12(23)18(19)24)27-33(31,32)29-6-5-11(22)8-29/h3-4,7,9,11,26-27H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyHZSDBRMQAPWREG-LLVKDONJSA-N
XLogP3.62
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 165149911) is (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is Cc1c(Nc2c(F)c(F)cc(NS(=O)(=O)N3CC[C@@H](F)C3)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is HZSDBRMQAPWREG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3S/c1-10-13(3-4-14-16(10)20(30)28(2)9-25-14)26-19-17(21)15(7-12(23)18(19)24)27-33(31,32)29-6-5-11(22)8-29/h3-4,7,9,11,26-27H,5-6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 501.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 165149911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).