(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C23H23F2N5O2S — CID 129050391

IUPAC(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cccnc34)ccc2F)CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1
InChIInChI=1S/C23H23F2N5O2S/c1-22(13-33(31,32)23(12-24,15-4-5-15)21(26)30-22)17-11-16(6-7-18(17)25)29-20-19-14(8-10-28-20)3-2-9-27-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H2,26,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyPMWVVFUQCBRNTH-GOTSBHOMSA-N
MW471.53 g/mol
LogP3.63
Rot. Bonds5

About (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 129050391) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID129050391
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Name(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cccnc34)ccc2F)CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1
InChIInChI=1S/C23H23F2N5O2S/c1-22(13-33(31,32)23(12-24,15-4-5-15)21(26)30-22)17-11-16(6-7-18(17)25)29-20-19-14(8-10-28-20)3-2-9-27-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H2,26,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyPMWVVFUQCBRNTH-GOTSBHOMSA-N
XLogP3.63
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 129050391) is (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(Nc3nccc4cccnc34)ccc2F)CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1.
What is the InChIKey of (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PMWVVFUQCBRNTH-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-22(13-33(31,32)23(12-24,15-4-5-15)21(26)30-22)17-11-16(6-7-18(17)25)29-20-19-14(8-10-28-20)3-2-9-27-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H2,26,30)(H,28,29)/t22-,23-/m0/s1.
What are the key properties of (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 471.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 129050391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).