2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C26H22F2N6O4S — CID 135197571

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCn3cccn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H22F2N6O4S/c1-16-20-10-17(12-23(25(20)31-15-30-16)38-9-8-34-7-3-6-32-34)18-11-22(26(37-2)29-14-18)33-39(35,36)24-5-4-19(27)13-21(24)28/h3-7,10-15,33H,8-9H2,1-2H3
InChIKeyWFYCBMSCWNGPOO-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.36
Rot. Bonds9

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197571) has the molecular formula C26H22F2N6O4S and a molecular weight of 552.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197571
Molecular FormulaC26H22F2N6O4S
Molecular Weight552.56 g/mol
Exact Mass552.14
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCCn3cccn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H22F2N6O4S/c1-16-20-10-17(12-23(25(20)31-15-30-16)38-9-8-34-7-3-6-32-34)18-11-22(26(37-2)29-14-18)33-39(35,36)24-5-4-19(27)13-21(24)28/h3-7,10-15,33H,8-9H2,1-2H3
InChIKeyWFYCBMSCWNGPOO-UHFFFAOYSA-N
XLogP4.36
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197571) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCCn3cccn3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is WFYCBMSCWNGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4S/c1-16-20-10-17(12-23(25(20)31-15-30-16)38-9-8-34-7-3-6-32-34)18-11-22(26(37-2)29-14-18)33-39(35,36)24-5-4-19(27)13-21(24)28/h3-7,10-15,33H,8-9H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 552.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrazol-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).