(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide

C24H24F5N5O3S — CID 118580425

IUPAC(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(F)c12)C(F)(F)F
InChIInChI=1S/C24H24F5N5O3S/c1-13(23(35)32-14(2)24(27,28)29)37-20-9-15(25)5-6-18(20)33-22-21-17(26)10-16(11-19(21)30-12-31-22)34-38(36)7-3-4-8-38/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,35)(H,30,31,33)/t13-,14+/m1/s1
InChIKeyIHHXSJUBRJFSFB-KGLIPLIRSA-N
MW557.55 g/mol
LogP5.38
Rot. Bonds7

About (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide

(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide (PubChem CID 118580425) has the molecular formula C24H24F5N5O3S and a molecular weight of 557.55 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
PubChem CID118580425
Molecular FormulaC24H24F5N5O3S
Molecular Weight557.55 g/mol
Exact Mass557.15
IUPAC Name(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(F)c12)C(F)(F)F
InChIInChI=1S/C24H24F5N5O3S/c1-13(23(35)32-14(2)24(27,28)29)37-20-9-15(25)5-6-18(20)33-22-21-17(26)10-16(11-19(21)30-12-31-22)34-38(36)7-3-4-8-38/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,35)(H,30,31,33)/t13-,14+/m1/s1
InChIKeyIHHXSJUBRJFSFB-KGLIPLIRSA-N
XLogP5.38
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The IUPAC name of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide (CID 118580425) is (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide is C[C@H](NC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(F)c12)C(F)(F)F.
What is the InChIKey of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The InChIKey is IHHXSJUBRJFSFB-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H24F5N5O3S/c1-13(23(35)32-14(2)24(27,28)29)37-20-9-15(25)5-6-18(20)33-22-21-17(26)10-16(11-19(21)30-12-31-22)34-38(36)7-3-4-8-38/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,32,35)(H,30,31,33)/t13-,14+/m1/s1.
What are the key properties of (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide has a molecular weight of 557.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide is sourced from PubChem (CID 118580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).