[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

C24H23ClF2N4OS — CID 126556982

IUPAC[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIInChI=1S/C24H23ClF2N4OS/c1-23(20-12-24(20,33-22(28)30-23)21(32)31-8-2-3-9-31)16-10-14(4-6-17(16)26)11-18(27)19-7-5-15(25)13-29-19/h4-7,10-11,13,20H,2-3,8-9,12H2,1H3,(H2,28,30)/b18-11-/t20-,23+,24-/m0/s1
InChIKeyXUGARFJMQNSIGG-JXOCDECTSA-N
MW488.99 g/mol
LogP5.00
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 126556982) has the molecular formula C24H23ClF2N4OS and a molecular weight of 488.99 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID126556982
Molecular FormulaC24H23ClF2N4OS
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIInChI=1S/C24H23ClF2N4OS/c1-23(20-12-24(20,33-22(28)30-23)21(32)31-8-2-3-9-31)16-10-14(4-6-17(16)26)11-18(27)19-7-5-15(25)13-29-19/h4-7,10-11,13,20H,2-3,8-9,12H2,1H3,(H2,28,30)/b18-11-/t20-,23+,24-/m0/s1
InChIKeyXUGARFJMQNSIGG-JXOCDECTSA-N
XLogP5.00
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 126556982) is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is C[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XUGARFJMQNSIGG-JXOCDECTSA-N. The full InChI is InChI=1S/C24H23ClF2N4OS/c1-23(20-12-24(20,33-22(28)30-23)21(32)31-8-2-3-9-31)16-10-14(4-6-17(16)26)11-18(27)19-7-5-15(25)13-29-19/h4-7,10-11,13,20H,2-3,8-9,12H2,1H3,(H2,28,30)/b18-11-/t20-,23+,24-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 488.99 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 126556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).