2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid

C24H22N6O3 — CID 70997794

IUPAC2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCn1cc(-c2cncc(-c3nc(C4C=c5c6c([nH]c5=CC4)C(CC(=O)O)CC6)no3)c2)cn1
InChIInChI=1S/C24H22N6O3/c1-30-12-17(11-26-30)15-6-16(10-25-9-15)24-28-23(29-33-24)14-3-5-20-19(7-14)18-4-2-13(8-21(31)32)22(18)27-20/h5-7,9-14,27H,2-4,8H2,1H3,(H,31,32)
InChIKeyBPCWPNLCGIEIPY-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.11
Rot. Bonds5

About 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid

2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 70997794) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID70997794
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCn1cc(-c2cncc(-c3nc(C4C=c5c6c([nH]c5=CC4)C(CC(=O)O)CC6)no3)c2)cn1
InChIInChI=1S/C24H22N6O3/c1-30-12-17(11-26-30)15-6-16(10-25-9-15)24-28-23(29-33-24)14-3-5-20-19(7-14)18-4-2-13(8-21(31)32)22(18)27-20/h5-7,9-14,27H,2-4,8H2,1H3,(H,31,32)
InChIKeyBPCWPNLCGIEIPY-UHFFFAOYSA-N
XLogP2.11
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid with MolForge

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Related Compounds

5-(1-methylpyrazol-4-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024578
(3,5-dichlorophenyl)-[3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]methanone
CID 75475248
5-(1-methylpyrazol-4-yl)pyridine-3-carbohydrazide
CID 175442259
N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127784082
4-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 135966775
3-(8-azabicyclo[3.2.1]octan-3-yl)-5-[2-(1-methylpyrazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 167851239
2-[7-[5-[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 59549222
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698
N-(3-cyclohexyl-1-methylpyrazol-5-yl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139007809
2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 158728401

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid (CID 70997794) is 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid is Cn1cc(-c2cncc(-c3nc(C4C=c5c6c([nH]c5=CC4)C(CC(=O)O)CC6)no3)c2)cn1.
What is the InChIKey of 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is BPCWPNLCGIEIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-30-12-17(11-26-30)15-6-16(10-25-9-15)24-28-23(29-33-24)14-3-5-20-19(7-14)18-4-2-13(8-21(31)32)22(18)27-20/h5-7,9-14,27H,2-4,8H2,1H3,(H,31,32).
What are the key properties of 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 70997794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).