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

C27H28F3N9O — CID 70902967

IUPACN-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C27H28F3N9O/c1-3-6-37-7-9-38(10-8-37)22-11-19(14-31-16-22)24-17-39(36-35-24)25-13-21(15-33-18(25)2)34-26(40)23-12-20(4-5-32-23)27(28,29)30/h4-5,11-17H,3,6-10H2,1-2H3,(H,34,40)
InChIKeyRSZHMEVEUWYDEE-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.23
Rot. Bonds7

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

N-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70902967) has the molecular formula C27H28F3N9O and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70902967
Molecular FormulaC27H28F3N9O
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC NameN-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C27H28F3N9O/c1-3-6-37-7-9-38(10-8-37)22-11-19(14-31-16-22)24-17-39(36-35-24)25-13-21(15-33-18(25)2)34-26(40)23-12-20(4-5-32-23)27(28,29)30/h4-5,11-17H,3,6-10H2,1-2H3,(H,34,40)
InChIKeyRSZHMEVEUWYDEE-UHFFFAOYSA-N
XLogP4.23
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-(4-propylpiperazin-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-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70902967) is N-[6-methyl-5-[4-[5-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCCN1CCN(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-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RSZHMEVEUWYDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O/c1-3-6-37-7-9-38(10-8-37)22-11-19(14-31-16-22)24-17-39(36-35-24)25-13-21(15-33-18(25)2)34-26(40)23-12-20(4-5-32-23)27(28,29)30/h4-5,11-17H,3,6-10H2,1-2H3,(H,34,40).
What are the key properties of N-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-(4-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 4.23, 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-propylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70902967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).