5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one

C28H26FN9O2 — CID 122179476

IUPAC5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
SMILESCC(C)n1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIInChI=1S/C28H26FN9O2/c1-15(2)38-27(39)40-26(36-38)28(16-11-32-37(3)14-16)24-19(18-6-4-5-7-20(18)33-24)10-22(35-28)25-31-13-23(34-25)21-9-8-17(29)12-30-21/h4-9,11-15,22,33,35H,10H2,1-3H3,(H,31,34)/t22-,28-/m1/s1
InChIKeyURSFXHYCOQKUPP-SKCUWOTOSA-N
MW539.58 g/mol
LogP3.74
Rot. Bonds5

About 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one

5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 122179476) has the molecular formula C28H26FN9O2 and a molecular weight of 539.58 g/mol. Its IUPAC name is 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
PubChem CID122179476
Molecular FormulaC28H26FN9O2
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
SMILESCC(C)n1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O
InChIInChI=1S/C28H26FN9O2/c1-15(2)38-27(39)40-26(36-38)28(16-11-32-37(3)14-16)24-19(18-6-4-5-7-20(18)33-24)10-22(35-28)25-31-13-23(34-25)21-9-8-17(29)12-30-21/h4-9,11-15,22,33,35H,10H2,1-3H3,(H,31,34)/t22-,28-/m1/s1
InChIKeyURSFXHYCOQKUPP-SKCUWOTOSA-N
XLogP3.74
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (CID 122179476) is 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one is CC(C)n1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)oc1=O.
What is the InChIKey of 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is URSFXHYCOQKUPP-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H26FN9O2/c1-15(2)38-27(39)40-26(36-38)28(16-11-32-37(3)14-16)24-19(18-6-4-5-7-20(18)33-24)10-22(35-28)25-31-13-23(34-25)21-9-8-17(29)12-30-21/h4-9,11-15,22,33,35H,10H2,1-3H3,(H,31,34)/t22-,28-/m1/s1.
What are the key properties of 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one?
5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 539.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122179476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).