formic acid;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

C31H36F3N9O5 — CID 162143484

IUPACformic acid;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
SMILESCOCCOCCn1cc(NC(=O)c2cccc(Nc3cnc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(-c2ccccn2)n1.O=CO
InChIInChI=1S/C30H34F3N9O3.CH2O2/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;2-1-3/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43);1H,(H,2,3)
InChIKeyZKFXTCGLLUZOBK-UHFFFAOYSA-N
MW671.68 g/mol
LogP3.87
Rot. Bonds12

About formic acid;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

formic acid;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 162143484) has the molecular formula C31H36F3N9O5 and a molecular weight of 671.68 g/mol. Its IUPAC name is formic acid;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 Nameformic acid;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 CID162143484
Molecular FormulaC31H36F3N9O5
Molecular Weight671.68 g/mol
Exact Mass671.28
IUPAC Nameformic acid;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
SMILESCOCCOCCn1cc(NC(=O)c2cccc(Nc3cnc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(-c2ccccn2)n1.O=CO
InChIInChI=1S/C30H34F3N9O3.CH2O2/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;2-1-3/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43);1H,(H,2,3)
InChIKeyZKFXTCGLLUZOBK-UHFFFAOYSA-N
XLogP3.87
TPSA159.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;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 formic acid;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 162143484) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;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 ZKFXTCGLLUZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O3.CH2O2/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;2-1-3/h3-9,18-20H,10-17H2,1-2H3,(H,36,37)(H,38,43);1H,(H,2,3).
What are the key properties of formic acid;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?
formic acid;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 671.68 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 162143484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).