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

C20H15F3N8S — CID 118866144

IUPAC4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESC[C@]1(c2cc(Nc3ncnc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C20H15F3N8S/c1-19(13-4-20(13,17(22)23)32-18(25)31-19)11-3-10(7-27-15(11)21)30-16-14-12(28-8-29-16)2-9(5-24)6-26-14/h2-3,6-8,13,17H,4H2,1H3,(H2,25,31)(H,28,29,30)/t13-,19+,20-/m0/s1
InChIKeyCFCJDJYGTQILRH-SVIJTADQSA-N
MW456.46 g/mol
LogP3.47
Rot. Bonds4

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

4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 118866144) has the molecular formula C20H15F3N8S and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile
PubChem CID118866144
Molecular FormulaC20H15F3N8S
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC Name4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESC[C@]1(c2cc(Nc3ncnc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C20H15F3N8S/c1-19(13-4-20(13,17(22)23)32-18(25)31-19)11-3-10(7-27-15(11)21)30-16-14-12(28-8-29-16)2-9(5-24)6-26-14/h2-3,6-8,13,17H,4H2,1H3,(H2,25,31)(H,28,29,30)/t13-,19+,20-/m0/s1
InChIKeyCFCJDJYGTQILRH-SVIJTADQSA-N
XLogP3.47
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 118866144) is 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile is C[C@]1(c2cc(Nc3ncnc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is CFCJDJYGTQILRH-SVIJTADQSA-N. The full InChI is InChI=1S/C20H15F3N8S/c1-19(13-4-20(13,17(22)23)32-18(25)31-19)11-3-10(7-27-15(11)21)30-16-14-12(28-8-29-16)2-9(5-24)6-26-14/h2-3,6-8,13,17H,4H2,1H3,(H2,25,31)(H,28,29,30)/t13-,19+,20-/m0/s1.
What are the key properties of 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile?
4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 456.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]amino]pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 118866144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).