N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C22H20F2N8O2 — CID 162365574

IUPACN-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cccnc3OC(F)F)c2)nnc1-c1ccncn1
InChIInChI=1S/C22H20F2N8O2/c1-32-18(30-31-19(32)17-7-9-25-13-29-17)12-27-16-6-2-4-14(10-16)20(33)28-11-15-5-3-8-26-21(15)34-22(23)24/h2-10,13,22,27H,11-12H2,1H3,(H,28,33)
InChIKeyUOUMYJITPSNSJP-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.81
Rot. Bonds9

About N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162365574) has the molecular formula C22H20F2N8O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162365574
Molecular FormulaC22H20F2N8O2
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC NameN-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cccnc3OC(F)F)c2)nnc1-c1ccncn1
InChIInChI=1S/C22H20F2N8O2/c1-32-18(30-31-19(32)17-7-9-25-13-29-17)12-27-16-6-2-4-14(10-16)20(33)28-11-15-5-3-8-26-21(15)34-22(23)24/h2-10,13,22,27H,11-12H2,1H3,(H,28,33)
InChIKeyUOUMYJITPSNSJP-UHFFFAOYSA-N
XLogP2.81
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579018
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366229
N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579401

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162365574) is N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3cccnc3OC(F)F)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is UOUMYJITPSNSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O2/c1-32-18(30-31-19(32)17-7-9-25-13-29-17)12-27-16-6-2-4-14(10-16)20(33)28-11-15-5-3-8-26-21(15)34-22(23)24/h2-10,13,22,27H,11-12H2,1H3,(H,28,33).
What are the key properties of N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 466.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162365574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).