(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide

C26H27F3N6O3 — CID 157154470

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H27F3N6O3/c1-4-15(16-11-18(27)22(29)19(28)12-16)13-21(36)35-23(25(38)34(3)26-32-7-8-33(26)2)17(24(35)37)9-14-5-6-31-20(30)10-14/h5-8,10-12,15,17,23H,4,9,13H2,1-3H3,(H2,30,31)/t15-,17+,23-/m0/s1
InChIKeyALQLNNGQVDBXMU-JCEJCQQGSA-N
MW528.54 g/mol
LogP2.96
Rot. Bonds8

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide (PubChem CID 157154470) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
PubChem CID157154470
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H27F3N6O3/c1-4-15(16-11-18(27)22(29)19(28)12-16)13-21(36)35-23(25(38)34(3)26-32-7-8-33(26)2)17(24(35)37)9-14-5-6-31-20(30)10-14/h5-8,10-12,15,17,23H,4,9,13H2,1-3H3,(H2,30,31)/t15-,17+,23-/m0/s1
InChIKeyALQLNNGQVDBXMU-JCEJCQQGSA-N
XLogP2.96
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide (CID 157154470) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?
The InChIKey is ALQLNNGQVDBXMU-JCEJCQQGSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-4-15(16-11-18(27)22(29)19(28)12-16)13-21(36)35-23(25(38)34(3)26-32-7-8-33(26)2)17(24(35)37)9-14-5-6-31-20(30)10-14/h5-8,10-12,15,17,23H,4,9,13H2,1-3H3,(H2,30,31)/t15-,17+,23-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 157154470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).