3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

C30H28F3N7O2 — CID 90222283

IUPAC3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)ccn12
InChIInChI=1S/C30H28F3N7O2/c1-19-3-4-22(15-20(19)6-8-26-36-37-27-16-21(28(34)41)9-10-40(26)27)29(42)35-24-7-5-23(25(17-24)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,41)(H,35,42)
InChIKeyLKFAYKJEZVDORL-UHFFFAOYSA-N
MW575.60 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (PubChem CID 90222283) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
PubChem CID90222283
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)ccn12
InChIInChI=1S/C30H28F3N7O2/c1-19-3-4-22(15-20(19)6-8-26-36-37-27-16-21(28(34)41)9-10-40(26)27)29(42)35-24-7-5-23(25(17-24)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,41)(H,35,42)
InChIKeyLKFAYKJEZVDORL-UHFFFAOYSA-N
XLogP3.55
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The IUPAC name of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (CID 90222283) is 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)ccn12.
What is the InChIKey of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The InChIKey is LKFAYKJEZVDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-19-3-4-22(15-20(19)6-8-26-36-37-27-16-21(28(34)41)9-10-40(26)27)29(42)35-24-7-5-23(25(17-24)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H2,34,41)(H,35,42).
What are the key properties of 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is sourced from PubChem (CID 90222283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).