[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone

C29H33FN6O2 — CID 134297002

IUPAC[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
SMILESC=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C29H33FN6O2/c1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34)
InChIKeyRHDICZJTCRZFSV-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.57
Rot. Bonds4

About [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone

[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone (PubChem CID 134297002) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
PubChem CID134297002
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone
SMILESC=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C29H33FN6O2/c1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34)
InChIKeyRHDICZJTCRZFSV-UHFFFAOYSA-N
XLogP5.57
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone?
The IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone (CID 134297002) is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone is C=C(c1n[nH]c(C)n1)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3o2)C(C)(C)C1.
What is the InChIKey of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone?
The InChIKey is RHDICZJTCRZFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-17(26-31-18(2)33-34-26)35-12-13-36(29(6,7)16-35)27(37)24-15-23-25(38-24)21(28(3,4)5)14-22(32-23)19-8-10-20(30)11-9-19/h8-11,14-15H,1,12-13,16H2,2-7H3,(H,31,33,34).
What are the key properties of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone?
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone has a molecular weight of 516.62 g/mol, XLogP of 5.57, 4 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-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 134297002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).