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

C21H18F2N4S — CID 145255468

IUPAC6-[(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
SMILESCc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c(C2N=C(N)SC3C(C)C23)c1
InChIInChI=1S/C21H18F2N4S/c1-10-5-13(8-24)9-26-18(10)16(23)7-12-3-4-15(22)14(6-12)19-17-11(2)20(17)28-21(25)27-19/h3-7,9,11,17,19-20H,1-2H3,(H2,25,27)/b16-7-
InChIKeyRXMWUISPKIKTKE-APSNUPSMSA-N
MW396.47 g/mol
LogP4.61
Rot. Bonds3

About 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

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 (PubChem CID 145255468) has the molecular formula C21H18F2N4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID145255468
Molecular FormulaC21H18F2N4S
Molecular Weight396.47 g/mol
Exact Mass396.12
IUPAC Name6-[(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
SMILESCc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c(C2N=C(N)SC3C(C)C23)c1
InChIInChI=1S/C21H18F2N4S/c1-10-5-13(8-24)9-26-18(10)16(23)7-12-3-4-15(22)14(6-12)19-17-11(2)20(17)28-21(25)27-19/h3-7,9,11,17,19-20H,1-2H3,(H2,25,27)/b16-7-
InChIKeyRXMWUISPKIKTKE-APSNUPSMSA-N
XLogP4.61
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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-[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
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
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
6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126429
6-[(Z)-2-[3-[(5R)-3-amino-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
CID 135125450
5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
CID 145255156
tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
CID 145255357
6-[(Z)-2-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126511
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c(C2N=C(N)SC3C(C)C23)c1.
What is the InChIKey of 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?
The InChIKey is RXMWUISPKIKTKE-APSNUPSMSA-N. The full InChI is InChI=1S/C21H18F2N4S/c1-10-5-13(8-24)9-26-18(10)16(23)7-12-3-4-15(22)14(6-12)19-17-11(2)20(17)28-21(25)27-19/h3-7,9,11,17,19-20H,1-2H3,(H2,25,27)/b16-7-.
What are the key properties of 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?
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 has a molecular weight of 396.47 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145255468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).