(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C26H23ClF2N6O2S2 — CID 118865880

IUPAC(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCc5ncc(Cl)s5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H23ClF2N6O2S2/c1-25(18-8-26(18,12-36-2)39-24(30)35-25)16-6-14(7-17(28)21(16)29)34-23-22-13(3-4-31-23)5-15(9-33-22)37-11-20-32-10-19(27)38-20/h3-7,9-10,18H,8,11-12H2,1-2H3,(H2,30,35)(H,31,34)/t18-,25+,26+/m0/s1
InChIKeyKDSSFMQWFJBVJC-FMLDBKJISA-N
MW589.09 g/mol
LogP6.02
Rot. Bonds8

About (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865880) has the molecular formula C26H23ClF2N6O2S2 and a molecular weight of 589.09 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865880
Molecular FormulaC26H23ClF2N6O2S2
Molecular Weight589.09 g/mol
Exact Mass588.10
IUPAC Name(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCc5ncc(Cl)s5)cnc34)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C26H23ClF2N6O2S2/c1-25(18-8-26(18,12-36-2)39-24(30)35-25)16-6-14(7-17(28)21(16)29)34-23-22-13(3-4-31-23)5-15(9-33-22)37-11-20-32-10-19(27)38-20/h3-7,9-10,18H,8,11-12H2,1-2H3,(H2,30,35)(H,31,34)/t18-,25+,26+/m0/s1
InChIKeyKDSSFMQWFJBVJC-FMLDBKJISA-N
XLogP6.02
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865880) is (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]12C[C@H]1[C@@](C)(c1cc(Nc3nccc4cc(OCc5ncc(Cl)s5)cnc34)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is KDSSFMQWFJBVJC-FMLDBKJISA-N. The full InChI is InChI=1S/C26H23ClF2N6O2S2/c1-25(18-8-26(18,12-36-2)39-24(30)35-25)16-6-14(7-17(28)21(16)29)34-23-22-13(3-4-31-23)5-15(9-33-22)37-11-20-32-10-19(27)38-20/h3-7,9-10,18H,8,11-12H2,1-2H3,(H2,30,35)(H,31,34)/t18-,25+,26+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 589.09 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[[3-[(5-chloro-1,3-thiazol-2-yl)methoxy]-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).