tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate

C27H32FN3O4 — CID 134296550

IUPACtert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)oc12
InChIInChI=1S/C27H32FN3O4/c1-16(2)20-13-21(18-7-9-19(28)10-8-18)29-22-14-23(34-24(20)22)25(32)31-12-11-30(15-17(31)3)26(33)35-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3/t17-/m0/s1
InChIKeyVVWKVKJCBLVJHW-KRWDZBQOSA-N
MW481.57 g/mol
LogP5.84
Rot. Bonds3

About tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 134296550) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID134296550
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Nametert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)oc12
InChIInChI=1S/C27H32FN3O4/c1-16(2)20-13-21(18-7-9-19(28)10-8-18)29-22-14-23(34-24(20)22)25(32)31-12-11-30(15-17(31)3)26(33)35-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3/t17-/m0/s1
InChIKeyVVWKVKJCBLVJHW-KRWDZBQOSA-N
XLogP5.84
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 134296926
[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2R)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
CID 122573991
(2,2-difluorocyclopropyl)-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 134296542
2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one
CID 134296539
7-butan-2-yl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carboxylic acid
CID 122574086
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
(2R)-1-[(2S)-4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-2-carboxylic acid;phosphane
CID 161253923
1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 122646576
1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one
CID 142311055
1-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]pent-4-yn-1-one
CID 123689783
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate (CID 134296550) is tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)oc12.
What is the InChIKey of tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VVWKVKJCBLVJHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-16(2)20-13-21(18-7-9-19(28)10-8-18)29-22-14-23(34-24(20)22)25(32)31-12-11-30(15-17(31)3)26(33)35-27(4,5)6/h7-10,13-14,16-17H,11-12,15H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134296550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).