[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C29H39F3N4O4 — CID 134296814

IUPAC[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC[C@@H]5C(F)(F)F)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C29H39F3N4O4/c1-26(2,3)18-12-22(35-9-7-8-21(35)29(30,31)32)33-19-13-20(40-23(18)19)25(38)36-11-10-34(16-27(36,4)5)24(37)17-14-28(6,39)15-17/h12-13,17,21,39H,7-11,14-16H2,1-6H3/t17?,21-,28?/m1/s1
InChIKeyZQQPOFNYDICAIW-BXZBRJLOSA-N
MW564.65 g/mol
LogP4.88
Rot. Bonds3

About [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 134296814) has the molecular formula C29H39F3N4O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID134296814
Molecular FormulaC29H39F3N4O4
Molecular Weight564.65 g/mol
Exact Mass564.29
IUPAC Name[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC[C@@H]5C(F)(F)F)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C29H39F3N4O4/c1-26(2,3)18-12-22(35-9-7-8-21(35)29(30,31)32)33-19-13-20(40-23(18)19)25(38)36-11-10-34(16-27(36,4)5)24(37)17-14-28(6,39)15-17/h12-13,17,21,39H,7-11,14-16H2,1-6H3/t17?,21-,28?/m1/s1
InChIKeyZQQPOFNYDICAIW-BXZBRJLOSA-N
XLogP4.88
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 134296814) is [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC[C@@H]5C(F)(F)F)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.
What is the InChIKey of [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is ZQQPOFNYDICAIW-BXZBRJLOSA-N. The full InChI is InChI=1S/C29H39F3N4O4/c1-26(2,3)18-12-22(35-9-7-8-21(35)29(30,31)32)33-19-13-20(40-23(18)19)25(38)36-11-10-34(16-27(36,4)5)24(37)17-14-28(6,39)15-17/h12-13,17,21,39H,7-11,14-16H2,1-6H3/t17?,21-,28?/m1/s1.
What are the key properties of [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 564.65 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-tert-butyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 134296814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).