4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile

C20H15F2N7S — CID 118866190

IUPAC4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C20H15F2N7S/c21-8-20(13-5-16(13)30-19(24)29-20)12-4-11(1-2-14(12)22)28-18-17-15(26-9-27-18)3-10(6-23)7-25-17/h1-4,7,9,13,16H,5,8H2,(H2,24,29)(H,26,27,28)/t13-,16+,20-/m1/s1
InChIKeyZLIYFCYXXMXTIC-JOTOCRJQSA-N
MW423.45 g/mol
LogP3.39
Rot. Bonds4

About 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile

4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 118866190) has the molecular formula C20H15F2N7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
PubChem CID118866190
Molecular FormulaC20H15F2N7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C20H15F2N7S/c21-8-20(13-5-16(13)30-19(24)29-20)12-4-11(1-2-14(12)22)28-18-17-15(26-9-27-18)3-10(6-23)7-25-17/h1-4,7,9,13,16H,5,8H2,(H2,24,29)(H,26,27,28)/t13-,16+,20-/m1/s1
InChIKeyZLIYFCYXXMXTIC-JOTOCRJQSA-N
XLogP3.39
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 118866190) is 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1.
What is the InChIKey of 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is ZLIYFCYXXMXTIC-JOTOCRJQSA-N. The full InChI is InChI=1S/C20H15F2N7S/c21-8-20(13-5-16(13)30-19(24)29-20)12-4-11(1-2-14(12)22)28-18-17-15(26-9-27-18)3-10(6-23)7-25-17/h1-4,7,9,13,16H,5,8H2,(H2,24,29)(H,26,27,28)/t13-,16+,20-/m1/s1.
What are the key properties of 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 423.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 118866190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).