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

C29H32FN5O3 — CID 134296606

IUPAC[4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cc3n2)ccc1F
InChIInChI=1S/C29H32FN5O3/c1-17-13-18(7-8-20(17)30)22-14-19(28(2,3)4)25-23(32-22)15-24(38-25)27(37)35-12-11-34(16-29(35,5)6)26(36)21-9-10-31-33-21/h7-10,13-15H,11-12,16H2,1-6H3,(H,31,33)
InChIKeyKKIKFZQZPJQRFA-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.34
Rot. Bonds3

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

[4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134296606) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID134296606
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name[4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cc3n2)ccc1F
InChIInChI=1S/C29H32FN5O3/c1-17-13-18(7-8-20(17)30)22-14-19(28(2,3)4)25-23(32-22)15-24(38-25)27(37)35-12-11-34(16-29(35,5)6)26(36)21-9-10-31-33-21/h7-10,13-15H,11-12,16H2,1-6H3,(H,31,33)
InChIKeyKKIKFZQZPJQRFA-UHFFFAOYSA-N
XLogP5.34
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.34
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-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 134296606) is [4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(C(=O)c5ccn[nH]5)CC4(C)C)cc3n2)ccc1F.
What is the InChIKey of [4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is KKIKFZQZPJQRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-17-13-18(7-8-20(17)30)22-14-19(28(2,3)4)25-23(32-22)15-24(38-25)27(37)35-12-11-34(16-29(35,5)6)26(36)21-9-10-31-33-21/h7-10,13-15H,11-12,16H2,1-6H3,(H,31,33).
What are the key properties of [4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 517.61 g/mol, XLogP of 5.34, 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-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134296606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).