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

C20H14F3N7S — CID 118865803

IUPAC4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Nc3cc(F)c(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C20H14F3N7S/c21-7-20(11-4-15(11)31-19(25)30-20)12-2-10(3-13(22)16(12)23)29-18-17-14(27-8-28-18)1-9(5-24)6-26-17/h1-3,6,8,11,15H,4,7H2,(H2,25,30)(H,27,28,29)/t11-,15+,20+/m1/s1
InChIKeyPZUOZTIHDYVMEQ-SZELWCTASA-N
MW441.44 g/mol
LogP3.53
Rot. Bonds4

About 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 118865803) has the molecular formula C20H14F3N7S and a molecular weight of 441.44 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]-4,5-difluoroanilino]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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
PubChem CID118865803
Molecular FormulaC20H14F3N7S
Molecular Weight441.44 g/mol
Exact Mass441.10
IUPAC Name4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1cnc2c(Nc3cc(F)c(F)c([C@@]4(CF)N=C(N)S[C@H]5C[C@H]54)c3)ncnc2c1
InChIInChI=1S/C20H14F3N7S/c21-7-20(11-4-15(11)31-19(25)30-20)12-2-10(3-13(22)16(12)23)29-18-17-14(27-8-28-18)1-9(5-24)6-26-17/h1-3,6,8,11,15H,4,7H2,(H2,25,30)(H,27,28,29)/t11-,15+,20+/m1/s1
InChIKeyPZUOZTIHDYVMEQ-SZELWCTASA-N
XLogP3.53
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]-4,5-difluoroanilino]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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 118865803) is 4-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluoroanilino]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]-4,5-difluoroanilino]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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cnc2c(Nc3cc(F)c(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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is PZUOZTIHDYVMEQ-SZELWCTASA-N. The full InChI is InChI=1S/C20H14F3N7S/c21-7-20(11-4-15(11)31-19(25)30-20)12-2-10(3-13(22)16(12)23)29-18-17-14(27-8-28-18)1-9(5-24)6-26-17/h1-3,6,8,11,15H,4,7H2,(H2,25,30)(H,27,28,29)/t11-,15+,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]-4,5-difluoroanilino]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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 441.44 g/mol, XLogP of 3.53, 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]-4,5-difluoroanilino]pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 118865803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).