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

C27H34F2N6O3 — CID 134301943

IUPAC[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12
InChIInChI=1S/C27H34F2N6O3/c1-25(2,3)17-12-18(16-6-8-27(28,29)9-7-16)32-19-13-20(38-21(17)19)23(36)35-11-10-34(14-26(35,4)5)24(37)22-30-15-31-33-22/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,31,33)
InChIKeyIUBIEMJSRUMDHL-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.91
Rot. Bonds3

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

[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 134301943) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID134301943
Molecular FormulaC27H34F2N6O3
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Name[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12
InChIInChI=1S/C27H34F2N6O3/c1-25(2,3)17-12-18(16-6-8-27(28,29)9-7-16)32-19-13-20(38-21(17)19)23(36)35-11-10-34(14-26(35,4)5)24(37)22-30-15-31-33-22/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,31,33)
InChIKeyIUBIEMJSRUMDHL-UHFFFAOYSA-N
XLogP4.91
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.91
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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone (CID 134301943) is [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)c4ncn[nH]4)CC3(C)C)oc12.
What is the InChIKey of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is IUBIEMJSRUMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-25(2,3)17-12-18(16-6-8-27(28,29)9-7-16)32-19-13-20(38-21(17)19)23(36)35-11-10-34(14-26(35,4)5)24(37)22-30-15-31-33-22/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,31,33).
What are the key properties of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone?
[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 528.60 g/mol, XLogP of 4.91, 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-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134301943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).