methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

C14H17ClF3N3O3 — CID 4143898

IUPACmethyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C14H17ClF3N3O3/c1-8(2)6-11(22)21-13(12(23)24-3,14(16,17)18)20-10-5-4-9(15)7-19-10/h4-5,7-8H,6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQCXZRJPNAJJTOH-UHFFFAOYSA-N
MW367.76 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (PubChem CID 4143898) has the molecular formula C14H17ClF3N3O3 and a molecular weight of 367.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
PubChem CID4143898
Molecular FormulaC14H17ClF3N3O3
Molecular Weight367.76 g/mol
Exact Mass367.09
IUPAC Namemethyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C14H17ClF3N3O3/c1-8(2)6-11(22)21-13(12(23)24-3,14(16,17)18)20-10-5-4-9(15)7-19-10/h4-5,7-8H,6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQCXZRJPNAJJTOH-UHFFFAOYSA-N
XLogP2.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-methylpentanamide
CID 2889757
2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
CID 609233
Methyl 2-acetamido-3,3,3-trifluoro-2-[(4-methylpyridin-2-yl)amino]propanoate
CID 3598834
N-(5-chloropyridin-2-yl)cyclopropanecarboxamide
CID 686089
N-(5-chloropyridin-2-yl)-2-morpholin-4-ylacetamide
CID 1250810
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] cyclobutanecarboxylate
CID 2084415
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4656575
[1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 16299377
[1-[(5-Chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methylcyclopropane-1-carboxylate
CID 16302001
2-Acetylamino-2-(5-bromo-pyridin-2-ylamino)-3,3,3-trifluoro-propionic acid methyl ester
CID 540880
Methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 605295
4-[(5-chloropyridin-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
CID 3598826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (CID 4143898) is methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is COC(=O)C(NC(=O)CC(C)C)(Nc1ccc(Cl)cn1)C(F)(F)F.
What is the InChIKey of methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The InChIKey is QCXZRJPNAJJTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O3/c1-8(2)6-11(22)21-13(12(23)24-3,14(16,17)18)20-10-5-4-9(15)7-19-10/h4-5,7-8H,6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate has a molecular weight of 367.76 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 4143898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).