methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

C22H22FN3O3S — CID 90430761

IUPACmethyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C22H22FN3O3S/c1-29-22(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)26-21(27)20-14-4-5-16(7-14)25-20/h2-3,8-9,11,14,16-17,20,25H,4-7H2,1H3,(H,26,27)/t14-,16+,17-,20-/m0/s1
InChIKeyQSEMIFYIVMRBGQ-FORWCCJISA-N
MW427.50 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate

methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (PubChem CID 90430761) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
PubChem CID90430761
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Namemethyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1
InChIInChI=1S/C22H22FN3O3S/c1-29-22(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)26-21(27)20-14-4-5-16(7-14)25-20/h2-3,8-9,11,14,16-17,20,25H,4-7H2,1H3,(H,26,27)/t14-,16+,17-,20-/m0/s1
InChIKeyQSEMIFYIVMRBGQ-FORWCCJISA-N
XLogP3.03
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate (CID 90430761) is methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cs1.
What is the InChIKey of methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The InChIKey is QSEMIFYIVMRBGQ-FORWCCJISA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-29-22(28)19-9-15(11-30-19)12-2-3-13(18(23)8-12)6-17(10-24)26-21(27)20-14-4-5-16(7-14)25-20/h2-3,8-9,11,14,16-17,20,25H,4-7H2,1H3,(H,26,27)/t14-,16+,17-,20-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate?
methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 90430761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).