(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate

C20H19ClF2N4O2S — CID 145255326

IUPAC(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate
SMILESCC1C2SC(N)=NC(c3cc(/C=C(\F)c4ccc(Cl)cn4)cnc3F)C12.COC=O
InChIInChI=1S/C18H15ClF2N4S.C2H4O2/c1-8-14-15(25-18(22)26-16(8)14)11-4-9(6-24-17(11)21)5-12(20)13-3-2-10(19)7-23-13;1-4-2-3/h2-8,14-16H,1H3,(H2,22,25);2H,1H3/b12-5-;
InChIKeyZSMUXJKKYUQTLK-UHPXVVQNSA-N
MW452.91 g/mol
LogP4.26
Rot. Bonds4

About (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate

(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate (PubChem CID 145255326) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate.

Molecular Properties

Compound Name(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate
PubChem CID145255326
Molecular FormulaC20H19ClF2N4O2S
Molecular Weight452.91 g/mol
Exact Mass452.09
IUPAC Name(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate
SMILESCC1C2SC(N)=NC(c3cc(/C=C(\F)c4ccc(Cl)cn4)cnc3F)C12.COC=O
InChIInChI=1S/C18H15ClF2N4S.C2H4O2/c1-8-14-15(25-18(22)26-16(8)14)11-4-9(6-24-17(11)21)5-12(20)13-3-2-10(19)7-23-13;1-4-2-3/h2-8,14-16H,1H3,(H2,22,25);2H,1H3/b12-5-;
InChIKeyZSMUXJKKYUQTLK-UHPXVVQNSA-N
XLogP4.26
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate with MolForge

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Related Compounds

5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145255097
6-[(Z)-2-[3-(3-amino-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
CID 145255468
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303
5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126557721
N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
CID 145015745
6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
CID 145255465
tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate
CID 145255478
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 162039343
[(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate
CID 145255499
4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane
CID 142379378
methane;methyl (4S,6S)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5H-1,3-thiazine-6-carboxylate;methyl (4S)-4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-5,6-dihydro-1,3-thiazine-6-carboxylate;sulfuric acid
CID 158734386

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate?
The IUPAC name of (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate (CID 145255326) is (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate.
What is the SMILES notation for (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate?
The canonical SMILES for (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate is CC1C2SC(N)=NC(c3cc(/C=C(\F)c4ccc(Cl)cn4)cnc3F)C12.COC=O.
What is the InChIKey of (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate?
The InChIKey is ZSMUXJKKYUQTLK-UHPXVVQNSA-N. The full InChI is InChI=1S/C18H15ClF2N4S.C2H4O2/c1-8-14-15(25-18(22)26-16(8)14)11-4-9(6-24-17(11)21)5-12(20)13-3-2-10(19)7-23-13;1-4-2-3/h2-8,14-16H,1H3,(H2,22,25);2H,1H3/b12-5-;.
What are the key properties of (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate?
(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate has a molecular weight of 452.91 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate is sourced from PubChem (CID 145255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).