(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide

C28H34F3N5O3 — CID 161483379

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1
InChIInChI=1S/C28H34F3N5O3/c1-3-35(20-10-12-33-17(2)13-20)27(39)25-21(14-18-9-11-34-23(32)15-18)26(38)36(25)24(37)16-22(28(29,30)31)19-7-5-4-6-8-19/h9-13,15,19,21-22,25H,3-8,14,16H2,1-2H3,(H2,32,34)/t21-,22+,25+/m1/s1
InChIKeyWEQUGPMMQPQANO-SLSDLSHTSA-N
MW545.61 g/mol
LogP4.47
Rot. Bonds8

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide (PubChem CID 161483379) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide
PubChem CID161483379
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide
SMILESCCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1
InChIInChI=1S/C28H34F3N5O3/c1-3-35(20-10-12-33-17(2)13-20)27(39)25-21(14-18-9-11-34-23(32)15-18)26(38)36(25)24(37)16-22(28(29,30)31)19-7-5-4-6-8-19/h9-13,15,19,21-22,25H,3-8,14,16H2,1-2H3,(H2,32,34)/t21-,22+,25+/m1/s1
InChIKeyWEQUGPMMQPQANO-SLSDLSHTSA-N
XLogP4.47
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide (CID 161483379) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide is CCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F)c1ccnc(C)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide?
The InChIKey is WEQUGPMMQPQANO-SLSDLSHTSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-3-35(20-10-12-33-17(2)13-20)27(39)25-21(14-18-9-11-34-23(32)15-18)26(38)36(25)24(37)16-22(28(29,30)31)19-7-5-4-6-8-19/h9-13,15,19,21-22,25H,3-8,14,16H2,1-2H3,(H2,32,34)/t21-,22+,25+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 161483379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).