(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

C22H18FN5OS — CID 135303577

IUPAC(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2
InChIInChI=1S/C22H18FN5OS/c1-26-19(29)22-9-18(22)21(28-20(25)30-22)8-14-4-2-12(6-15(14)21)7-16(23)17-5-3-13(10-24)11-27-17/h2-7,11,18H,8-9H2,1H3,(H2,25,28)(H,26,29)/b16-7-/t18-,21+,22-/m0/s1
InChIKeyHJJYOUVCOKSOLN-DRKXBUJASA-N
MW419.49 g/mol
LogP2.74
Rot. Bonds3

About (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide

(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (PubChem CID 135303577) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
PubChem CID135303577
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2
InChIInChI=1S/C22H18FN5OS/c1-26-19(29)22-9-18(22)21(28-20(25)30-22)8-14-4-2-12(6-15(14)21)7-16(23)17-5-3-13(10-24)11-27-17/h2-7,11,18H,8-9H2,1H3,(H2,25,28)(H,26,29)/b16-7-/t18-,21+,22-/m0/s1
InChIKeyHJJYOUVCOKSOLN-DRKXBUJASA-N
XLogP2.74
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide with MolForge

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Related Compounds

6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-carbonyl)spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303493
6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303494
(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
CID 135303635
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126556918
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(isoindole-2-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 126524376
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433
3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
(1S,5S)-3-amino-3'-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-N,N,7-trimethylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
CID 135303479
6-[(Z)-2-[(4S,6R)-2-amino-6-methyl-6-(3-phenylpiperidine-1-carbonyl)spiro[5H-1,3-thiazine-4,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303588
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide (CID 135303577) is (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is CNC(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
The InChIKey is HJJYOUVCOKSOLN-DRKXBUJASA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-26-19(29)22-9-18(22)21(28-20(25)30-22)8-14-4-2-12(6-15(14)21)7-16(23)17-5-3-13(10-24)11-27-17/h2-7,11,18H,8-9H2,1H3,(H2,25,28)(H,26,29)/b16-7-/t18-,21+,22-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide?
(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide is sourced from PubChem (CID 135303577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).