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

C29H28FN9O2 — CID 122179479

IUPAC5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(C(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C29H28FN9O2/c1-4-38-15-17(12-33-38)29(27-37-39(16(2)3)28(40)41-27)25-20(19-7-5-6-8-21(19)34-25)11-23(36-29)26-32-14-24(35-26)22-10-9-18(30)13-31-22/h5-10,12-16,23,34,36H,4,11H2,1-3H3,(H,32,35)/t23-,29-/m1/s1
InChIKeyBGBRPPONHQFLEX-RNWIMVQKSA-N
MW553.60 g/mol
LogP4.22
Rot. Bonds6

About 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 122179479) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
PubChem CID122179479
Molecular FormulaC29H28FN9O2
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(C(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C29H28FN9O2/c1-4-38-15-17(12-33-38)29(27-37-39(16(2)3)28(40)41-27)25-20(19-7-5-6-8-21(19)34-25)11-23(36-29)26-32-14-24(35-26)22-10-9-18(30)13-31-22/h5-10,12-16,23,34,36H,4,11H2,1-3H3,(H,32,35)/t23-,29-/m1/s1
InChIKeyBGBRPPONHQFLEX-RNWIMVQKSA-N
XLogP4.22
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one (CID 122179479) is 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-propan-2-yl-1,3,4-oxadiazol-2-one is CCn1cc([C@@]2(c3nn(C(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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 BGBRPPONHQFLEX-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-4-38-15-17(12-33-38)29(27-37-39(16(2)3)28(40)41-27)25-20(19-7-5-6-8-21(19)34-25)11-23(36-29)26-32-14-24(35-26)22-10-9-18(30)13-31-22/h5-10,12-16,23,34,36H,4,11H2,1-3H3,(H,32,35)/t23-,29-/m1/s1.
What are the key properties of 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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 553.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-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 122179479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).