N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide

C30H34F3N9O3 — CID 134452872

IUPACN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide
SMILESCOCCOCCn1cc(NC(=O)c2cccc(Nc3cnc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(-c2ccccn2)n1
InChIInChI=1S/C30H34F3N9O3/c1-40-10-12-41(13-11-40)28-22(30(31,32)33)18-21(19-35-28)36-26-8-5-7-24(37-26)29(43)38-25-20-42(14-15-45-17-16-44-2)39-27(25)23-6-3-4-9-34-23/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43)
InChIKeyHRIXYHGQUSEYGX-UHFFFAOYSA-N
MW625.66 g/mol
LogP4.16
Rot. Bonds12

About N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide

N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 134452872) has the molecular formula C30H34F3N9O3 and a molecular weight of 625.66 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID134452872
Molecular FormulaC30H34F3N9O3
Molecular Weight625.66 g/mol
Exact Mass625.27
IUPAC NameN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide
SMILESCOCCOCCn1cc(NC(=O)c2cccc(Nc3cnc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(-c2ccccn2)n1
InChIInChI=1S/C30H34F3N9O3/c1-40-10-12-41(13-11-40)28-22(30(31,32)33)18-21(19-35-28)36-26-8-5-7-24(37-26)29(43)38-25-20-42(14-15-45-17-16-44-2)39-27(25)23-6-3-4-9-34-23/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43)
InChIKeyHRIXYHGQUSEYGX-UHFFFAOYSA-N
XLogP4.16
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide (CID 134452872) is N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide is COCCOCCn1cc(NC(=O)c2cccc(Nc3cnc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(-c2ccccn2)n1.
What is the InChIKey of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is HRIXYHGQUSEYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O3/c1-40-10-12-41(13-11-40)28-22(30(31,32)33)18-21(19-35-28)36-26-8-5-7-24(37-26)29(43)38-25-20-42(14-15-45-17-16-44-2)39-27(25)23-6-3-4-9-34-23/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43).
What are the key properties of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide?
N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 625.66 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[6-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 134452872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).