N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H32F3N9O — CID 70902974

IUPACN-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC(CC)N1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C29H32F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-33-17-24)26-18-41(38-37-26)27-14-22(16-35-19(27)3)36-28(42)25-13-21(6-7-34-25)29(30,31)32/h6-7,12-18,23H,4-5,8-11H2,1-3H3,(H,36,42)
InChIKeyWZQHNSVEFVXFMC-UHFFFAOYSA-N
MW579.63 g/mol
LogP5.01
Rot. Bonds8

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

N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70902974) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70902974
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC NameN-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC(CC)N1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C29H32F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-33-17-24)26-18-41(38-37-26)27-14-22(16-35-19(27)3)36-28(42)25-13-21(6-7-34-25)29(30,31)32/h6-7,12-18,23H,4-5,8-11H2,1-3H3,(H,36,42)
InChIKeyWZQHNSVEFVXFMC-UHFFFAOYSA-N
XLogP5.01
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70902974) is N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-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-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCC(CC)N1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.
What is the InChIKey of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WZQHNSVEFVXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-33-17-24)26-18-41(38-37-26)27-14-22(16-35-19(27)3)36-28(42)25-13-21(6-7-34-25)29(30,31)32/h6-7,12-18,23H,4-5,8-11H2,1-3H3,(H,36,42).
What are the key properties of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).