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

C24H22F3N5O3 — CID 59549222

IUPAC2-[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
SMILESCCCNc1cc(C(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)n1
InChIInChI=1S/C24H22F3N5O3/c1-2-7-28-19-11-14(24(25,26)27)10-18(29-19)23-31-22(32-35-23)13-4-6-17-16(8-13)15-5-3-12(9-20(33)34)21(15)30-17/h4,6,8,10-12,30H,2-3,5,7,9H2,1H3,(H,28,29)(H,33,34)
InChIKeyCIFKHBIODFTXSN-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.63
Rot. Bonds7

About 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

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 (PubChem CID 59549222) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59549222
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name2-[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
SMILESCCCNc1cc(C(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)n1
InChIInChI=1S/C24H22F3N5O3/c1-2-7-28-19-11-14(24(25,26)27)10-18(29-19)23-31-22(32-35-23)13-4-6-17-16(8-13)15-5-3-12(9-20(33)34)21(15)30-17/h4,6,8,10-12,30H,2-3,5,7,9H2,1H3,(H,28,29)(H,33,34)
InChIKeyCIFKHBIODFTXSN-UHFFFAOYSA-N
XLogP5.63
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 89174896
2-[7-[5-[3-pyridin-2-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 68553906
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
[2-[7-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl] 2-[7-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 90891944
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 166820740
6-(furan-3-yl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102716707
2-(7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-yl)acetic acid
CID 69473778
ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653863
2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 168764667
6-(1-methylpyrazol-4-yl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102716615
6-(3-fluorophenyl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102716586
6-(2-methylthiophen-3-yl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102838356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNc1cc(C(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)n1.
What is the InChIKey of 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?
The InChIKey is CIFKHBIODFTXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-2-7-28-19-11-14(24(25,26)27)10-18(29-19)23-31-22(32-35-23)13-4-6-17-16(8-13)15-5-3-12(9-20(33)34)21(15)30-17/h4,6,8,10-12,30H,2-3,5,7,9H2,1H3,(H,28,29)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 485.47 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59549222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).