4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide

C25H17ClF3N7O3S — CID 162649943

IUPAC4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCn1cc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)cn1
InChIInChI=1S/C25H17ClF3N7O3S/c1-36-10-13(9-33-36)12-6-15-22(31-11-32-24(15)30)16(7-12)25(37)34-23-17(26)3-5-19(21(23)29)35-40(38,39)20-8-14(27)2-4-18(20)28/h2-11,35H,1H3,(H,34,37)(H2,30,31,32)
InChIKeyWOWJTCSBNCGRMH-UHFFFAOYSA-N
MW587.97 g/mol
LogP4.74
Rot. Bonds6

About 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide

4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide (PubChem CID 162649943) has the molecular formula C25H17ClF3N7O3S and a molecular weight of 587.97 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide
PubChem CID162649943
Molecular FormulaC25H17ClF3N7O3S
Molecular Weight587.97 g/mol
Exact Mass587.08
IUPAC Name4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCn1cc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)cn1
InChIInChI=1S/C25H17ClF3N7O3S/c1-36-10-13(9-33-36)12-6-15-22(31-11-32-24(15)30)16(7-12)25(37)34-23-17(26)3-5-19(21(23)29)35-40(38,39)20-8-14(27)2-4-18(20)28/h2-11,35H,1H3,(H,34,37)(H2,30,31,32)
InChIKeyWOWJTCSBNCGRMH-UHFFFAOYSA-N
XLogP4.74
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.97
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide (CID 162649943) is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide is Cn1cc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)cn1.
What is the InChIKey of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide?
The InChIKey is WOWJTCSBNCGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O3S/c1-36-10-13(9-33-36)12-6-15-22(31-11-32-24(15)30)16(7-12)25(37)34-23-17(26)3-5-19(21(23)29)35-40(38,39)20-8-14(27)2-4-18(20)28/h2-11,35H,1H3,(H,34,37)(H2,30,31,32).
What are the key properties of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide?
4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide has a molecular weight of 587.97 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1-methylpyrazol-4-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 162649943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).