[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C28H30FN5O3 — CID 134296600

IUPAC[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)oc12
InChIInChI=1S/C28H30FN5O3/c1-27(2,3)19-14-21(17-6-8-18(29)9-7-17)31-22-15-23(37-24(19)22)26(36)34-13-12-33(16-28(34,4)5)25(35)20-10-11-30-32-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,32)
InChIKeyGAXRADWDCGNPFU-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.03
Rot. Bonds3

About [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134296600) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID134296600
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)oc12
InChIInChI=1S/C28H30FN5O3/c1-27(2,3)19-14-21(17-6-8-18(29)9-7-17)31-22-15-23(37-24(19)22)26(36)34-13-12-33(16-28(34,4)5)25(35)20-10-11-30-32-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,32)
InChIKeyGAXRADWDCGNPFU-UHFFFAOYSA-N
XLogP5.03
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 134296600) is [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)oc12.
What is the InChIKey of [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is GAXRADWDCGNPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-27(2,3)19-14-21(17-6-8-18(29)9-7-17)31-22-15-23(37-24(19)22)26(36)34-13-12-33(16-28(34,4)5)25(35)20-10-11-30-32-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,30,32).
What are the key properties of [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 503.58 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).