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

C28H36F2N6O3 — CID 134296965

IUPAC[7-tert-butyl-5-(4,4-difluorocyclohexyl)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(F)(F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C28H36F2N6O3/c1-16-31-23(34-33-16)25(38)35-11-12-36(27(5,6)15-35)24(37)21-14-20-22(39-21)18(26(2,3)4)13-19(32-20)17-7-9-28(29,30)10-8-17/h13-14,17H,7-12,15H2,1-6H3,(H,31,33,34)
InChIKeyAKRJNNLHBJIWPD-UHFFFAOYSA-N
MW542.63 g/mol
LogP5.22
Rot. Bonds3

About [7-tert-butyl-5-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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 134296965) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is [7-tert-butyl-5-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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 CID134296965
Molecular FormulaC28H36F2N6O3
Molecular Weight542.63 g/mol
Exact Mass542.28
IUPAC Name[7-tert-butyl-5-(4,4-difluorocyclohexyl)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(F)(F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n[nH]1
InChIInChI=1S/C28H36F2N6O3/c1-16-31-23(34-33-16)25(38)35-11-12-36(27(5,6)15-35)24(37)21-14-20-22(39-21)18(26(2,3)4)13-19(32-20)17-7-9-28(29,30)10-8-17/h13-14,17H,7-12,15H2,1-6H3,(H,31,33,34)
InChIKeyAKRJNNLHBJIWPD-UHFFFAOYSA-N
XLogP5.22
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-tert-butyl-5-(4,4-difluorocyclohexyl)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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Launch Full Analysis

Related Compounds

[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone
CID 72142662
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 122573822
3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
CID 122573843
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
CID 122573844
4-[2-(4-Fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573862
4-[7-Tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573874
[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 122573903
[7-Tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 122573913
(2,2-Dimethylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidin-6-yl]methanone
CID 122574035
[4-[7-tert-butyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 122574121
4-[7-Tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122574132
[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
CID 122574139

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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 134296965) is [7-tert-butyl-5-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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(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-(4,4-difluorocyclohexyl)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 AKRJNNLHBJIWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-16-31-23(34-33-16)25(38)35-11-12-36(27(5,6)15-35)24(37)21-14-20-22(39-21)18(26(2,3)4)13-19(32-20)17-7-9-28(29,30)10-8-17/h13-14,17H,7-12,15H2,1-6H3,(H,31,33,34).
What are the key properties of [7-tert-butyl-5-(4,4-difluorocyclohexyl)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-(4,4-difluorocyclohexyl)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 542.63 g/mol, XLogP of 5.22, 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-(4,4-difluorocyclohexyl)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 134296965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).