(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C25H23F2N5O2S — CID 118867012

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)C[C@H]54)c3)nccc2c1
InChIInChI=1S/C25H23F2N5O2S/c1-4-7-34-16-8-14-5-6-29-22(21(14)30-12-16)31-15-9-17(20(27)18(26)10-15)24(2)19-11-25(19,13-33-3)35-23(28)32-24/h1,5-6,8-10,12,19H,7,11,13H2,2-3H3,(H2,28,32)(H,29,31)/t19-,24+,25+/m0/s1
InChIKeyVLQIYDCZABETQS-QTLGCAHFSA-N
MW495.56 g/mol
LogP4.35
Rot. Bonds7

About (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118867012) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118867012
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)C[C@H]54)c3)nccc2c1
InChIInChI=1S/C25H23F2N5O2S/c1-4-7-34-16-8-14-5-6-29-22(21(14)30-12-16)31-15-9-17(20(27)18(26)10-15)24(2)19-11-25(19,13-33-3)35-23(28)32-24/h1,5-6,8-10,12,19H,7,11,13H2,2-3H3,(H2,28,32)(H,29,31)/t19-,24+,25+/m0/s1
InChIKeyVLQIYDCZABETQS-QTLGCAHFSA-N
XLogP4.35
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118867012) is (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-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-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#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-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is VLQIYDCZABETQS-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-4-7-34-16-8-14-5-6-29-22(21(14)30-12-16)31-15-9-17(20(27)18(26)10-15)24(2)19-11-25(19,13-33-3)35-23(28)32-24/h1,5-6,8-10,12,19H,7,11,13H2,2-3H3,(H2,28,32)(H,29,31)/t19-,24+,25+/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 495.56 g/mol, XLogP of 4.35, 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-[2,3-difluoro-5-[(3-prop-2-ynoxy-1,7-naphthyridin-8-yl)amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118867012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).