[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone

C29H31F3N6O3 — CID 134301948

IUPAC[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C29H31F3N6O3/c1-16-33-24(36-35-16)26(40)37-11-12-38(28(5,6)15-37)25(39)22-14-21-23(41-22)19(27(2,3)4)13-20(34-21)17-7-9-18(10-8-17)29(30,31)32/h7-10,13-14H,11-12,15H2,1-6H3,(H,33,35,36)
InChIKeyLYXXSVXNAGCSDK-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.61
Rot. Bonds3

About [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone

[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 134301948) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID134301948
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C29H31F3N6O3/c1-16-33-24(36-35-16)26(40)37-11-12-38(28(5,6)15-37)25(39)22-14-21-23(41-22)19(27(2,3)4)13-20(34-21)17-7-9-18(10-8-17)29(30,31)32/h7-10,13-14H,11-12,15H2,1-6H3,(H,33,35,36)
InChIKeyLYXXSVXNAGCSDK-UHFFFAOYSA-N
XLogP5.61
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (CID 134301948) is [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is Cc1nc(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1.
What is the InChIKey of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is LYXXSVXNAGCSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-16-33-24(36-35-16)26(40)37-11-12-38(28(5,6)15-37)25(39)22-14-21-23(41-22)19(27(2,3)4)13-20(34-21)17-7-9-18(10-8-17)29(30,31)32/h7-10,13-14H,11-12,15H2,1-6H3,(H,33,35,36).
What are the key properties of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 568.60 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134301948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).