(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide

C20H20F3N5O2 — CID 129080919

IUPAC(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O
InChIInChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m0/s1
InChIKeyHHXCJIMPEJSJTG-JTQLQIEISA-N
MW419.41 g/mol
LogP3.33
Rot. Bonds7

About (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide

(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide (PubChem CID 129080919) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide
PubChem CID129080919
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide
SMILESC[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O
InChIInChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m0/s1
InChIKeyHHXCJIMPEJSJTG-JTQLQIEISA-N
XLogP3.33
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471
N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568562
N,N-dimethyl-2-[4-[[[3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-yl]amino]methyl]piperidin-1-yl]acetamide
CID 57398623
2-[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 649329
N-(4-ethoxyphenyl)-2-[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]acetamide
CID 1469516
N-{2-[1-(4-phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamide
CID 2989395
2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 45548030
N,N-diethyl-2-[2-(4-methoxyphenyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]acetamide
CID 122196425
2-[4-(2,4-Difluorophenoxy)butyl]-3,4-dihydropyrazino[1,2-a]benzimidazol-1-one
CID 162662472
N-Cyclopropyl-3-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-b]pyridine-2-carboxamide
CID 90342899
N-Cyclopropyl-3-(4-fluoro-3-methoxyphenyl)-3H-imidazo[4,5-b]pyridine-2-carboxamide
CID 90342984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide (CID 129080919) is (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide is C[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O.
What is the InChIKey of (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide?
The InChIKey is HHXCJIMPEJSJTG-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m0/s1.
What are the key properties of (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide?
(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide has a molecular weight of 419.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide is sourced from PubChem (CID 129080919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).