methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate

C21H22F3N7O3 — CID 167230439

About methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate

methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate (PubChem CID 167230439) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate
• PubChem CID: 167230439
• Molecular Formula: C21H22F3N7O3
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.17
• IUPAC Name: methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate
• SMILES: COC(=O)NCCCNC(=O)c1cc(-c2ccnc(C(F)(F)F)c2)cc(Nc2cc(C)[nH]n2)n1
• InChI: InChI=1S/C21H22F3N7O3/c1-12-8-18(31-30-12)29-17-11-14(13-4-7-25-16(10-13)21(22,23)24)9-15(28-17)19(32)26-5-3-6-27-20(33)34-2/h4,7-11H,3,5-6H2,1-2H3,(H,26,32)(H,27,33)(H2,28,29,30,31)
• InChIKey: ITNNBEOAPASFHL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate?

The IUPAC name of methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate (CID 167230439) is methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate.

What is the SMILES notation for methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate?

The canonical SMILES for methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate is COC(=O)NCCCNC(=O)c1cc(-c2ccnc(C(F)(F)F)c2)cc(Nc2cc(C)[nH]n2)n1.

What is the InChIKey of methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate?

The InChIKey is ITNNBEOAPASFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-12-8-18(31-30-12)29-17-11-14(13-4-7-25-16(10-13)21(22,23)24)9-15(28-17)19(32)26-5-3-6-27-20(33)34-2/h4,7-11H,3,5-6H2,1-2H3,(H,26,32)(H,27,33)(H2,28,29,30,31).

What are the key properties of methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate?

methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate has a molecular weight of 477.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[2-(trifluoromethyl)-4-pyridinyl]pyridine-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 167230439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).