N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H32F3N9O2 — CID 70903005

IUPACN-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(CCOC(C)C)CC3)c2)nn1
InChIInChI=1S/C29H32F3N9O2/c1-19(2)43-11-10-39-6-8-40(9-7-39)24-12-21(15-33-17-24)26-18-41(38-37-26)27-14-23(16-35-20(27)3)36-28(42)25-13-22(4-5-34-25)29(30,31)32/h4-5,12-19H,6-11H2,1-3H3,(H,36,42)
InChIKeyJIOPMXSVGDESRI-UHFFFAOYSA-N
MW595.63 g/mol
LogP4.25
Rot. Bonds9

About N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70903005) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70903005
Molecular FormulaC29H32F3N9O2
Molecular Weight595.63 g/mol
Exact Mass595.26
IUPAC NameN-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(CCOC(C)C)CC3)c2)nn1
InChIInChI=1S/C29H32F3N9O2/c1-19(2)43-11-10-39-6-8-40(9-7-39)24-12-21(15-33-17-24)26-18-41(38-37-26)27-14-23(16-35-20(27)3)36-28(42)25-13-22(4-5-34-25)29(30,31)32/h4-5,12-19H,6-11H2,1-3H3,(H,36,42)
InChIKeyJIOPMXSVGDESRI-UHFFFAOYSA-N
XLogP4.25
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70903005) is N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(CCOC(C)C)CC3)c2)nn1.
What is the InChIKey of N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JIOPMXSVGDESRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c1-19(2)43-11-10-39-6-8-40(9-7-39)24-12-21(15-33-17-24)26-18-41(38-37-26)27-14-23(16-35-20(27)3)36-28(42)25-13-22(4-5-34-25)29(30,31)32/h4-5,12-19H,6-11H2,1-3H3,(H,36,42).
What are the key properties of N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[4-[5-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70903005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).