2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

C16H13F2N3S — CID 153328498

IUPAC2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
SMILESC#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CC#N)C[C@H]32)c1
InChIInChI=1S/C16H13F2N3S/c1-2-10-3-4-12(18)11(7-10)16(9-17)13-8-15(13,5-6-19)22-14(20)21-16/h1,3-4,7,13H,5,8-9H2,(H2,20,21)/t13-,15+,16-/m1/s1
InChIKeyKOIVWILAYPERJL-VNQPRFMTSA-N
MW317.36 g/mol
LogP2.71
Rot. Bonds3

About 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (PubChem CID 153328498) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
PubChem CID153328498
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC Name2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
SMILESC#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CC#N)C[C@H]32)c1
InChIInChI=1S/C16H13F2N3S/c1-2-10-3-4-12(18)11(7-10)16(9-17)13-8-15(13,5-6-19)22-14(20)21-16/h1,3-4,7,13H,5,8-9H2,(H2,20,21)/t13-,15+,16-/m1/s1
InChIKeyKOIVWILAYPERJL-VNQPRFMTSA-N
XLogP2.71
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
CID 118866652
N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 145015850
(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 150128065
2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 130435020
methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866027
(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid
CID 135141709
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126486662
(1S,5S,6S)-5-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866581
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
(4S,5S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488035
3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 118866153

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (CID 153328498) is 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is C#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CC#N)C[C@H]32)c1.
What is the InChIKey of 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
The InChIKey is KOIVWILAYPERJL-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H13F2N3S/c1-2-10-3-4-12(18)11(7-10)16(9-17)13-8-15(13,5-6-19)22-14(20)21-16/h1,3-4,7,13H,5,8-9H2,(H2,20,21)/t13-,15+,16-/m1/s1.
What are the key properties of 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?
2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile has a molecular weight of 317.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is sourced from PubChem (CID 153328498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).