(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide

C18H23F3N4O3 — CID 162588288

IUPAC(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1N1CC[C@H]1C(=O)NC(=O)C=C(N)C(C)(C)CO
InChIInChI=1S/C18H23F3N4O3/c1-10-6-11(18(19,20)21)8-23-15(10)25-5-4-12(25)16(28)24-14(27)7-13(22)17(2,3)9-26/h6-8,12,26H,4-5,9,22H2,1-3H3,(H,24,27,28)/t12-/m0/s1
InChIKeyGICZKNXEDRQXJS-LBPRGKRZSA-N
MW400.40 g/mol
LogP1.49
Rot. Bonds5

About (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide

(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide (PubChem CID 162588288) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
PubChem CID162588288
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cnc1N1CC[C@H]1C(=O)NC(=O)C=C(N)C(C)(C)CO
InChIInChI=1S/C18H23F3N4O3/c1-10-6-11(18(19,20)21)8-23-15(10)25-5-4-12(25)16(28)24-14(27)7-13(22)17(2,3)9-26/h6-8,12,26H,4-5,9,22H2,1-3H3,(H,24,27,28)/t12-/m0/s1
InChIKeyGICZKNXEDRQXJS-LBPRGKRZSA-N
XLogP1.49
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]azetidine-2-carboxamide
CID 91501239
N'-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(4-methylbenzoyl)pyrrolidine-2-carbohydrazide
CID 110208536
(2S)-N-(2-amino-2-oxoethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 163783010
(2S)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 147774261
1-(5-amino-3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 62477721
1-[4-methyl-1-[3-propan-2-yl-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanone
CID 167173550
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide
CID 67953732
(E)-3-[6-(2-carbamoylpiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636784
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
1-[3-methyl-5-(propylaminomethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 80630801
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide (CID 162588288) is (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide is Cc1cc(C(F)(F)F)cnc1N1CC[C@H]1C(=O)NC(=O)C=C(N)C(C)(C)CO.
What is the InChIKey of (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide?
The InChIKey is GICZKNXEDRQXJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-10-6-11(18(19,20)21)8-23-15(10)25-5-4-12(25)16(28)24-14(27)7-13(22)17(2,3)9-26/h6-8,12,26H,4-5,9,22H2,1-3H3,(H,24,27,28)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide?
(2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-5-hydroxy-4,4-dimethylpent-2-enoyl)-1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide is sourced from PubChem (CID 162588288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).