[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C20H24F3N3O4 — CID 51923498

IUPAC[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1
InChIInChI=1S/C20H24F3N3O4/c1-11-15(12(2)25-19(29)16(11)8-24)6-7-18(28)30-9-17(27)26(10-20(21,22)23)13(3)14-4-5-14/h13-14H,4-7,9-10H2,1-3H3,(H,25,29)/t13-/m1/s1
InChIKeyINZNBIVWEFLQNO-CYBMUJFWSA-N
MW427.42 g/mol
LogP2.53
Rot. Bonds8

About [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 51923498) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID51923498
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1
InChIInChI=1S/C20H24F3N3O4/c1-11-15(12(2)25-19(29)16(11)8-24)6-7-18(28)30-9-17(27)26(10-20(21,22)23)13(3)14-4-5-14/h13-14H,4-7,9-10H2,1-3H3,(H,25,29)/t13-/m1/s1
InChIKeyINZNBIVWEFLQNO-CYBMUJFWSA-N
XLogP2.53
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 51923498) is [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is INZNBIVWEFLQNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-11-15(12(2)25-19(29)16(11)8-24)6-7-18(28)30-9-17(27)26(10-20(21,22)23)13(3)14-4-5-14/h13-14H,4-7,9-10H2,1-3H3,(H,25,29)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 427.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 51923498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).