N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide

C31H38F3N9O3 — CID 134453077

IUPACN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide
SMILESC=N/C(=C(\C=C(/C)Nc1cccc(C(=O)Nc2cn(CCOCCOC)nc2-c2ccccn2)n1)C(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C31H38F3N9O3/c1-22(20-23(31(32,33)34)29(35-2)42-14-12-41(3)13-15-42)37-27-10-7-9-25(38-27)30(44)39-26-21-43(16-17-46-19-18-45-4)40-28(26)24-8-5-6-11-36-24/h5-11,20-21H,2,12-19H2,1,3-4H3,(H,37,38)(H,39,44)/b22-20+,29-23-
InChIKeyLPTDTSXOZSNSAL-PVHQMLQOSA-N
MW641.70 g/mol
LogP4.29
Rot. Bonds14

About N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide

N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide (PubChem CID 134453077) has the molecular formula C31H38F3N9O3 and a molecular weight of 641.70 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide
PubChem CID134453077
Molecular FormulaC31H38F3N9O3
Molecular Weight641.70 g/mol
Exact Mass641.30
IUPAC NameN-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide
SMILESC=N/C(=C(\C=C(/C)Nc1cccc(C(=O)Nc2cn(CCOCCOC)nc2-c2ccccn2)n1)C(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C31H38F3N9O3/c1-22(20-23(31(32,33)34)29(35-2)42-14-12-41(3)13-15-42)37-27-10-7-9-25(38-27)30(44)39-26-21-43(16-17-46-19-18-45-4)40-28(26)24-8-5-6-11-36-24/h5-11,20-21H,2,12-19H2,1,3-4H3,(H,37,38)(H,39,44)/b22-20+,29-23-
InChIKeyLPTDTSXOZSNSAL-PVHQMLQOSA-N
XLogP4.29
TPSA122.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide (CID 134453077) is N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide is C=N/C(=C(\C=C(/C)Nc1cccc(C(=O)Nc2cn(CCOCCOC)nc2-c2ccccn2)n1)C(F)(F)F)N1CCN(C)CC1.
What is the InChIKey of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide?
The InChIKey is LPTDTSXOZSNSAL-PVHQMLQOSA-N. The full InChI is InChI=1S/C31H38F3N9O3/c1-22(20-23(31(32,33)34)29(35-2)42-14-12-41(3)13-15-42)37-27-10-7-9-25(38-27)30(44)39-26-21-43(16-17-46-19-18-45-4)40-28(26)24-8-5-6-11-36-24/h5-11,20-21H,2,12-19H2,1,3-4H3,(H,37,38)(H,39,44)/b22-20+,29-23-.
What are the key properties of N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide?
N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-6-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide has a molecular weight of 641.70 g/mol, XLogP of 4.29, 14 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-[[(2E,4E)-5-(methylideneamino)-5-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 134453077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).