(1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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

C26H25F2N5O2S — CID 118865951

IUPAC(1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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
SMILESCC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)C[C@H]54)c3)nccc2c1
InChIInChI=1S/C26H25F2N5O2S/c1-4-5-8-35-17-9-15-6-7-30-23(22(15)31-13-17)32-16-10-18(21(28)19(27)11-16)25(2)20-12-26(20,14-34-3)36-24(29)33-25/h6-7,9-11,13,20H,8,12,14H2,1-3H3,(H2,29,33)(H,30,32)/t20-,25+,26+/m0/s1
InChIKeyULQZASLUNPAZRK-GKBBYZSKSA-N
MW509.58 g/mol
LogP4.74
Rot. Bonds7

About (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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-but-2-ynoxy-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 118865951) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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-but-2-ynoxy-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 CID118865951
Molecular FormulaC26H25F2N5O2S
Molecular Weight509.58 g/mol
Exact Mass509.17
IUPAC Name(1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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
SMILESCC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)C[C@H]54)c3)nccc2c1
InChIInChI=1S/C26H25F2N5O2S/c1-4-5-8-35-17-9-15-6-7-30-23(22(15)31-13-17)32-16-10-18(21(28)19(27)11-16)25(2)20-12-26(20,14-34-3)36-24(29)33-25/h6-7,9-11,13,20H,8,12,14H2,1-3H3,(H2,29,33)(H,30,32)/t20-,25+,26+/m0/s1
InChIKeyULQZASLUNPAZRK-GKBBYZSKSA-N
XLogP4.74
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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-but-2-ynoxy-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-but-2-ynoxy-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 118865951) is (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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-but-2-ynoxy-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-but-2-ynoxy-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 CC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)C[C@H]54)c3)nccc2c1.
What is the InChIKey of (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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 ULQZASLUNPAZRK-GKBBYZSKSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c1-4-5-8-35-17-9-15-6-7-30-23(22(15)31-13-17)32-16-10-18(21(28)19(27)11-16)25(2)20-12-26(20,14-34-3)36-24(29)33-25/h6-7,9-11,13,20H,8,12,14H2,1-3H3,(H2,29,33)(H,30,32)/t20-,25+,26+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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-but-2-ynoxy-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 509.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[(3-but-2-ynoxy-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 118865951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).