N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide

C29H27F3N6O4S — CID 86274391

IUPACN-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc12
InChIInChI=1S/C29H27F3N6O4S/c1-41-24-15-17(25-21(31)6-7-23(26(25)32)37-43(39,40)13-3-8-30)14-19-27(24)34-28(35-29(19)38-9-11-42-12-10-38)18-4-2-5-22-20(18)16-33-36-22/h2,4-7,14-16,37H,3,8-13H2,1H3,(H,33,36)
InChIKeyVDKGVOWNYNGLJT-UHFFFAOYSA-N
MW612.63 g/mol
LogP5.06
Rot. Bonds9

About N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide

N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86274391) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86274391
Molecular FormulaC29H27F3N6O4S
Molecular Weight612.63 g/mol
Exact Mass612.18
IUPAC NameN-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide
SMILESCOc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc12
InChIInChI=1S/C29H27F3N6O4S/c1-41-24-15-17(25-21(31)6-7-23(26(25)32)37-43(39,40)13-3-8-30)14-19-27(24)34-28(35-29(19)38-9-11-42-12-10-38)18-4-2-5-22-20(18)16-33-36-22/h2,4-7,14-16,37H,3,8-13H2,1H3,(H,33,36)
InChIKeyVDKGVOWNYNGLJT-UHFFFAOYSA-N
XLogP5.06
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide (CID 86274391) is N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide is COc1cc(-c2c(F)ccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc12.
What is the InChIKey of N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is VDKGVOWNYNGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-41-24-15-17(25-21(31)6-7-23(26(25)32)37-43(39,40)13-3-8-30)14-19-27(24)34-28(35-29(19)38-9-11-42-12-10-38)18-4-2-5-22-20(18)16-33-36-22/h2,4-7,14-16,37H,3,8-13H2,1H3,(H,33,36).
What are the key properties of N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide?
N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 612.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).