[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone

C26H31ClFN3O2 — CID 134368223

IUPAC[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C26H31ClFN3O2/c1-25(2,3)17-12-20(15-7-8-18(27)19(28)11-15)30-21-13-22(33-23(17)21)24(32)31-10-9-16(29-6)14-26(31,4)5/h7-8,11-13,16,29H,9-10,14H2,1-6H3/t16-/m0/s1
InChIKeyJDGJPBFUNFBQEG-INIZCTEOSA-N
MW472.00 g/mol
LogP6.19
Rot. Bonds3

About [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone (PubChem CID 134368223) has the molecular formula C26H31ClFN3O2 and a molecular weight of 472.00 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone
PubChem CID134368223
Molecular FormulaC26H31ClFN3O2
Molecular Weight472.00 g/mol
Exact Mass471.21
IUPAC Name[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone
SMILESCN[C@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C26H31ClFN3O2/c1-25(2,3)17-12-20(15-7-8-18(27)19(28)11-15)30-21-13-22(33-23(17)21)24(32)31-10-9-16(29-6)14-26(31,4)5/h7-8,11-13,16,29H,9-10,14H2,1-6H3/t16-/m0/s1
InChIKeyJDGJPBFUNFBQEG-INIZCTEOSA-N
XLogP6.19
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone (CID 134368223) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone is CN[C@H]1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1.
What is the InChIKey of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is JDGJPBFUNFBQEG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31ClFN3O2/c1-25(2,3)17-12-20(15-7-8-18(27)19(28)11-15)30-21-13-22(33-23(17)21)24(32)31-10-9-16(29-6)14-26(31,4)5/h7-8,11-13,16,29H,9-10,14H2,1-6H3/t16-/m0/s1.
What are the key properties of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone?
[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 472.00 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-[(4S)-2,2-dimethyl-4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 134368223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).