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

C28H30F3N9O — CID 70902966

IUPACN-[6-methyl-5-[4-[5-[4-(2-methylpropyl)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(CC(C)C)CC3)c2)nn1
InChIInChI=1S/C28H30F3N9O/c1-18(2)16-38-6-8-39(9-7-38)23-10-20(13-32-15-23)25-17-40(37-36-25)26-12-22(14-34-19(26)3)35-27(41)24-11-21(4-5-33-24)28(29,30)31/h4-5,10-15,17-18H,6-9,16H2,1-3H3,(H,35,41)
InChIKeyLKDDOYRLEIFCKA-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.48
Rot. Bonds7

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

N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70902966) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)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-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70902966
Molecular FormulaC28H30F3N9O
Molecular Weight565.60 g/mol
Exact Mass565.25
IUPAC NameN-[6-methyl-5-[4-[5-[4-(2-methylpropyl)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(CC(C)C)CC3)c2)nn1
InChIInChI=1S/C28H30F3N9O/c1-18(2)16-38-6-8-39(9-7-38)23-10-20(13-32-15-23)25-17-40(37-36-25)26-12-22(14-34-19(26)3)35-27(41)24-11-21(4-5-33-24)28(29,30)31/h4-5,10-15,17-18H,6-9,16H2,1-3H3,(H,35,41)
InChIKeyLKDDOYRLEIFCKA-UHFFFAOYSA-N
XLogP4.48
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.48
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-(2-methylpropyl)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-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70902966) is N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)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-methylpropyl)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-methylpropyl)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(CC(C)C)CC3)c2)nn1.
What is the InChIKey of N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LKDDOYRLEIFCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-18(2)16-38-6-8-39(9-7-38)23-10-20(13-32-15-23)25-17-40(37-36-25)26-12-22(14-34-19(26)3)35-27(41)24-11-21(4-5-33-24)28(29,30)31/h4-5,10-15,17-18H,6-9,16H2,1-3H3,(H,35,41).
What are the key properties of N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.48, 7 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-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70902966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).