methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate

C21H22F2N6O3P2 — CID 143560488

IUPACmethyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(Nc3ccc(P)c(C(F)(F)P)c3)nn2CC(=O)NC2CC2)ccn1
InChIInChI=1S/C21H22F2N6O3P2/c1-32-19(31)15-8-11(6-7-24-15)18-27-20(28-29(18)10-17(30)25-12-2-3-12)26-13-4-5-16(33)14(9-13)21(22,23)34/h4-9,12H,2-3,10,33-34H2,1H3,(H,25,30)(H,26,28)
InChIKeyFFVLQXHNZCZFTF-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.57
Rot. Bonds8

About methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate

methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate (PubChem CID 143560488) has the molecular formula C21H22F2N6O3P2 and a molecular weight of 506.39 g/mol. Its IUPAC name is methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
PubChem CID143560488
Molecular FormulaC21H22F2N6O3P2
Molecular Weight506.39 g/mol
Exact Mass506.12
IUPAC Namemethyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(Nc3ccc(P)c(C(F)(F)P)c3)nn2CC(=O)NC2CC2)ccn1
InChIInChI=1S/C21H22F2N6O3P2/c1-32-19(31)15-8-11(6-7-24-15)18-27-20(28-29(18)10-17(30)25-12-2-3-12)26-13-4-5-16(33)14(9-13)21(22,23)34/h4-9,12H,2-3,10,33-34H2,1H3,(H,25,30)(H,26,28)
InChIKeyFFVLQXHNZCZFTF-UHFFFAOYSA-N
XLogP2.57
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate 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

N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(methoxymethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]acetamide
CID 57906649
Methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
CID 57906659
methyl 5-[5-(3,4-difluoroanilino)-2-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
CID 57906695
N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]acetamide
CID 57906716
5-(3,4-Difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carboxylic acid methyl ester
CID 58916650
Methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 59460769
Methyl 7-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461839
Methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate
CID 90333978
Methyl 5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carboxylate
CID 155585461
methyl 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 156388196
Methyl 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 156388198
Methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate (CID 143560488) is methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nc(Nc3ccc(P)c(C(F)(F)P)c3)nn2CC(=O)NC2CC2)ccn1.
What is the InChIKey of methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?
The InChIKey is FFVLQXHNZCZFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3P2/c1-32-19(31)15-8-11(6-7-24-15)18-27-20(28-29(18)10-17(30)25-12-2-3-12)26-13-4-5-16(33)14(9-13)21(22,23)34/h4-9,12H,2-3,10,33-34H2,1H3,(H,25,30)(H,26,28).
What are the key properties of methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?
methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate has a molecular weight of 506.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[3-[difluoro(phosphanyl)methyl]-4-phosphanylanilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 143560488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).