(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

C27H34FN5O3 — CID 139580644

IUPAC(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCCC(NC(=O)N1C(=O)[C@H](Cc2cc(N)ncc2F)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H34FN5O3/c1-3-22(17-10-6-4-7-11-17)31-27(36)33-24(26(35)32(2)19-12-8-5-9-13-19)20(25(33)34)14-18-15-23(29)30-16-21(18)28/h5,8-9,12-13,15-17,20,22,24H,3-4,6-7,10-11,14H2,1-2H3,(H2,29,30)(H,31,36)/t20-,22?,24+/m1/s1
InChIKeyMQTUFJCKQVSIAV-KTAMEUSZSA-N
MW495.60 g/mol
LogP3.90
Rot. Bonds7

About (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (PubChem CID 139580644) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
PubChem CID139580644
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCCC(NC(=O)N1C(=O)[C@H](Cc2cc(N)ncc2F)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H34FN5O3/c1-3-22(17-10-6-4-7-11-17)31-27(36)33-24(26(35)32(2)19-12-8-5-9-13-19)20(25(33)34)14-18-15-23(29)30-16-21(18)28/h5,8-9,12-13,15-17,20,22,24H,3-4,6-7,10-11,14H2,1-2H3,(H2,29,30)(H,31,36)/t20-,22?,24+/m1/s1
InChIKeyMQTUFJCKQVSIAV-KTAMEUSZSA-N
XLogP3.90
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-(1,3,5-triazin-2-yl)azetidine-1,2-dicarboxamide
CID 139580563
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169055
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-methyl-4-oxo-2-N-(1,3,5-triazin-2-yl)azetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,5-triazin-2-yl)azetidine-1,2-dicarboxamide
CID 159632403
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 139580595
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 146184792
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135168988
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 159175264
(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-pyridin-4-ylpropyl)azetidine-1,2-dicarboxamide
CID 142386730
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 135169023
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide
CID 135168980
3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-phenylpropyl)azetidine-1,2-dicarboxamide
CID 142386660
(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169119

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (CID 139580644) is (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is CCC(NC(=O)N1C(=O)[C@H](Cc2cc(N)ncc2F)[C@H]1C(=O)N(C)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The InChIKey is MQTUFJCKQVSIAV-KTAMEUSZSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-3-22(17-10-6-4-7-11-17)31-27(36)33-24(26(35)32(2)19-12-8-5-9-13-19)20(25(33)34)14-18-15-23(29)30-16-21(18)28/h5,8-9,12-13,15-17,20,22,24H,3-4,6-7,10-11,14H2,1-2H3,(H2,29,30)(H,31,36)/t20-,22?,24+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-5-fluoro-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).