3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C20H25F3N6O2 — CID 150126258

IUPAC3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)C/N=C(\N)Nc1cnccc1C(=O)NC(C)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H25F3N6O2/c1-12(2)8-27-19(24)29-16-10-25-7-6-15(16)18(30)28-13(3)14-4-5-17(26-9-14)31-11-20(21,22)23/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,30)(H3,24,27,29)
InChIKeyFAHBOGPCLMNYGG-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.29
Rot. Bonds8

About 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 150126258) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
PubChem CID150126258
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)C/N=C(\N)Nc1cnccc1C(=O)NC(C)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H25F3N6O2/c1-12(2)8-27-19(24)29-16-10-25-7-6-15(16)18(30)28-13(3)14-4-5-17(26-9-14)31-11-20(21,22)23/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,30)(H3,24,27,29)
InChIKeyFAHBOGPCLMNYGG-UHFFFAOYSA-N
XLogP3.29
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 174699847
2-phenoxy-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]benzamide
CID 118497754
N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 75303570
2-(cyclopropanecarbonylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511192
3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 174687512
2-acetamido-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511304
2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 87426946
2-methyl-6-(propanoylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67508904
N-(1-pyridin-4-ylethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 86925855
N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2-benzoxazole-3-carboxamide
CID 67511565
2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 157284679
2-hydroxy-N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 150827183

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 150126258) is 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is CC(C)C/N=C(\N)Nc1cnccc1C(=O)NC(C)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The InChIKey is FAHBOGPCLMNYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12(2)8-27-19(24)29-16-10-25-7-6-15(16)18(30)28-13(3)14-4-5-17(26-9-14)31-11-20(21,22)23/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,28,30)(H3,24,27,29).
What are the key properties of 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?
3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(2-methylpropyl)carbamimidoyl]amino]-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 150126258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).