[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone

C28H30FN3O4 — CID 122573981

IUPAC[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4(C)C)oc23)CC1
InChIInChI=1S/C28H30FN3O4/c1-26(2)16-31(25(34)28(35)10-11-28)12-13-32(26)24(33)22-15-21-23(36-22)19(27(3)8-9-27)14-20(30-21)17-4-6-18(29)7-5-17/h4-7,14-15,35H,8-13,16H2,1-3H3
InChIKeyKHDVJFIYAOCARJ-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.27
Rot. Bonds4

About [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone

[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone (PubChem CID 122573981) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone
PubChem CID122573981
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4(C)C)oc23)CC1
InChIInChI=1S/C28H30FN3O4/c1-26(2)16-31(25(34)28(35)10-11-28)12-13-32(26)24(33)22-15-21-23(36-22)19(27(3)8-9-27)14-20(30-21)17-4-6-18(29)7-5-17/h4-7,14-15,35H,8-13,16H2,1-3H3
InChIKeyKHDVJFIYAOCARJ-UHFFFAOYSA-N
XLogP4.27
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone (CID 122573981) is [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone is CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4(C)C)oc23)CC1.
What is the InChIKey of [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone?
The InChIKey is KHDVJFIYAOCARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-26(2)16-31(25(34)28(35)10-11-28)12-13-32(26)24(33)22-15-21-23(36-22)19(27(3)8-9-27)14-20(30-21)17-4-6-18(29)7-5-17/h4-7,14-15,35H,8-13,16H2,1-3H3.
What are the key properties of [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone?
[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone has a molecular weight of 491.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]-[4-(1-hydroxycyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 122573981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).