4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one

C28H30FN5O3 — CID 122574193

IUPAC4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCCC(CC)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H30FN5O3/c1-5-17(6-2)21-13-22(18-7-9-19(29)10-8-18)32-23-14-24(37-25(21)23)26(35)34-12-11-33(20-15-30-31-16-20)27(36)28(34,3)4/h7-10,13-17H,5-6,11-12H2,1-4H3,(H,30,31)
InChIKeyBNLWZUAYCRYBOY-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.53
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one

4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one (PubChem CID 122574193) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
PubChem CID122574193
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one
SMILESCCC(CC)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H30FN5O3/c1-5-17(6-2)21-13-22(18-7-9-19(29)10-8-18)32-23-14-24(37-25(21)23)26(35)34-12-11-33(20-15-30-31-16-20)27(36)28(34,3)4/h7-10,13-17H,5-6,11-12H2,1-4H3,(H,30,31)
InChIKeyBNLWZUAYCRYBOY-UHFFFAOYSA-N
XLogP5.53
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one (CID 122574193) is 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one is CCC(CC)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cn[nH]c4)C(=O)C3(C)C)oc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
The InChIKey is BNLWZUAYCRYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-5-17(6-2)21-13-22(18-7-9-19(29)10-8-18)32-23-14-24(37-25(21)23)26(35)34-12-11-33(20-15-30-31-16-20)27(36)28(34,3)4/h7-10,13-17H,5-6,11-12H2,1-4H3,(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one?
4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one has a molecular weight of 503.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(1H-pyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 122574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).