(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide

C26H24ClF2N5O5S — CID 147316519

IUPAC(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCCF)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H24ClF2N5O5S/c1-15(24(35)30-8-7-28)13-34-14-32-21-5-3-16(9-19(21)26(34)36)17-10-22(25(39-2)31-12-17)33-40(37,38)23-6-4-18(29)11-20(23)27/h3-6,9-12,14-15,33H,7-8,13H2,1-2H3,(H,30,35)/t15-/m1/s1
InChIKeyCYYYGWYBNAEQSU-OAHLLOKOSA-N
MW592.02 g/mol
LogP3.78
Rot. Bonds10

About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide (PubChem CID 147316519) has the molecular formula C26H24ClF2N5O5S and a molecular weight of 592.02 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide
PubChem CID147316519
Molecular FormulaC26H24ClF2N5O5S
Molecular Weight592.02 g/mol
Exact Mass591.12
IUPAC Name(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCCF)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H24ClF2N5O5S/c1-15(24(35)30-8-7-28)13-34-14-32-21-5-3-16(9-19(21)26(34)36)17-10-22(25(39-2)31-12-17)33-40(37,38)23-6-4-18(29)11-20(23)27/h3-6,9-12,14-15,33H,7-8,13H2,1-2H3,(H,30,35)/t15-/m1/s1
InChIKeyCYYYGWYBNAEQSU-OAHLLOKOSA-N
XLogP3.78
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide (CID 147316519) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide is COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCCF)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide?
The InChIKey is CYYYGWYBNAEQSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24ClF2N5O5S/c1-15(24(35)30-8-7-28)13-34-14-32-21-5-3-16(9-19(21)26(34)36)17-10-22(25(39-2)31-12-17)33-40(37,38)23-6-4-18(29)11-20(23)27/h3-6,9-12,14-15,33H,7-8,13H2,1-2H3,(H,30,35)/t15-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide has a molecular weight of 592.02 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-(2-fluoroethyl)-2-methylpropanamide is sourced from PubChem (CID 147316519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).