(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H22ClFN6O2S — CID 118568270

IUPAC(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ccnc4cc(Cl)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
InChIKeyFCXFMBYBPKCVQJ-VXKWHMMOSA-N
MW488.98 g/mol
LogP3.73
Rot. Bonds4

About (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568270) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568270
Molecular FormulaC22H22ClFN6O2S
Molecular Weight488.98 g/mol
Exact Mass488.12
IUPAC Name(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3ccnc4cc(Cl)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
InChIKeyFCXFMBYBPKCVQJ-VXKWHMMOSA-N
XLogP3.73
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-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)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568270) is (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(Nc3ccnc4cc(Cl)cnc34)ncc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is FCXFMBYBPKCVQJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1.
What are the key properties of (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 488.98 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[2-[(7-chloro-1,5-naphthyridin-4-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).