[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

C30H32F3N5O3 — CID 122573822

IUPAC[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
SMILESCc1cc(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/C30H32F3N5O3/c1-17-13-23(36-35-17)26(39)37-11-12-38(29(5,6)16-37)27(40)24-15-22-25(41-24)20(28(2,3)4)14-21(34-22)18-7-9-19(10-8-18)30(31,32)33/h7-10,13-15H,11-12,16H2,1-6H3,(H,35,36)
InChIKeyRKVJAEIALZTLAV-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.22
Rot. Bonds3

About [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

[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 (PubChem CID 122573822) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 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-pyrazole-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-pyrazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID122573822
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name[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
SMILESCc1cc(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/C30H32F3N5O3/c1-17-13-23(36-35-17)26(39)37-11-12-38(29(5,6)16-37)27(40)24-15-22-25(41-24)20(28(2,3)4)14-21(34-22)18-7-9-19(10-8-18)30(31,32)33/h7-10,13-15H,11-12,16H2,1-6H3,(H,35,36)
InChIKeyRKVJAEIALZTLAV-UHFFFAOYSA-N
XLogP6.22
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 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-pyrazole-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-pyrazole-3-carbonyl)piperazin-1-yl]methanone (CID 122573822) is [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.
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-pyrazole-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-pyrazole-3-carbonyl)piperazin-1-yl]methanone is Cc1cc(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-pyrazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is RKVJAEIALZTLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-17-13-23(36-35-17)26(39)37-11-12-38(29(5,6)16-37)27(40)24-15-22-25(41-24)20(28(2,3)4)14-21(34-22)18-7-9-19(10-8-18)30(31,32)33/h7-10,13-15H,11-12,16H2,1-6H3,(H,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-pyrazole-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-pyrazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 567.61 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122573822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).