2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide

C22H23FN6O2S — CID 138736405

IUPAC2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccc(F)cc2)nc(N2CCO[C@H](CN)C2)c1C#N
InChIInChI=1S/C22H23FN6O2S/c1-2-16-17(10-25)21(29-7-8-31-15(9-24)12-29)28-22(18(16)11-26)32-19(20(27)30)13-3-5-14(23)6-4-13/h3-6,15,19H,2,7-9,12,24H2,1H3,(H2,27,30)/t15-,19?/m1/s1
InChIKeyCGJRUQMJZJIOBN-NYRJJRHWSA-N
MW454.53 g/mol
LogP2.01
Rot. Bonds7

About 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide

2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide (PubChem CID 138736405) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide
PubChem CID138736405
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCc1c(C#N)c(SC(C(N)=O)c2ccc(F)cc2)nc(N2CCO[C@H](CN)C2)c1C#N
InChIInChI=1S/C22H23FN6O2S/c1-2-16-17(10-25)21(29-7-8-31-15(9-24)12-29)28-22(18(16)11-26)32-19(20(27)30)13-3-5-14(23)6-4-13/h3-6,15,19H,2,7-9,12,24H2,1H3,(H2,27,30)/t15-,19?/m1/s1
InChIKeyCGJRUQMJZJIOBN-NYRJJRHWSA-N
XLogP2.01
TPSA142.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide (CID 138736405) is 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide is CCc1c(C#N)c(SC(C(N)=O)c2ccc(F)cc2)nc(N2CCO[C@H](CN)C2)c1C#N.
What is the InChIKey of 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is CGJRUQMJZJIOBN-NYRJJRHWSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-2-16-17(10-25)21(29-7-8-31-15(9-24)12-29)28-22(18(16)11-26)32-19(20(27)30)13-3-5-14(23)6-4-13/h3-6,15,19H,2,7-9,12,24H2,1H3,(H2,27,30)/t15-,19?/m1/s1.
What are the key properties of 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide?
2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2R)-2-(aminomethyl)morpholin-4-yl]-3,5-dicyano-4-ethyl-2-pyridinyl]sulfanyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 138736405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).