2-[(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]-5-methyl-1,3,4-oxadiazole

C27H24FN9O — CID 122179466

IUPAC2-[(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]-5-methyl-1,3,4-oxadiazole
SMILESCCn1cc([C@@]2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C27H24FN9O/c1-3-37-14-16(11-31-37)27(26-36-35-15(2)38-26)24-19(18-6-4-5-7-20(18)32-24)10-22(34-27)25-30-13-23(33-25)21-9-8-17(28)12-29-21/h4-9,11-14,22,32,34H,3,10H2,1-2H3,(H,30,33)/t22-,27-/m1/s1
InChIKeyDYVYVBIDPGNHOV-AJTFRIOCSA-N
MW509.55 g/mol
LogP4.18
Rot. Bonds5

About 2-[(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]-5-methyl-1,3,4-oxadiazole

2-[(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]-5-methyl-1,3,4-oxadiazole (PubChem CID 122179466) has the molecular formula C27H24FN9O and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[(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]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(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]-5-methyl-1,3,4-oxadiazole
PubChem CID122179466
Molecular FormulaC27H24FN9O
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name2-[(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]-5-methyl-1,3,4-oxadiazole
SMILESCCn1cc([C@@]2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C27H24FN9O/c1-3-37-14-16(11-31-37)27(26-36-35-15(2)38-26)24-19(18-6-4-5-7-20(18)32-24)10-22(34-27)25-30-13-23(33-25)21-9-8-17(28)12-29-21/h4-9,11-14,22,32,34H,3,10H2,1-2H3,(H,30,33)/t22-,27-/m1/s1
InChIKeyDYVYVBIDPGNHOV-AJTFRIOCSA-N
XLogP4.18
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(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]-5-methyl-1,3,4-oxadiazole (CID 122179466) is 2-[(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]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(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]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(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]-5-methyl-1,3,4-oxadiazole is CCn1cc([C@@]2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 2-[(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]-5-methyl-1,3,4-oxadiazole?
The InChIKey is DYVYVBIDPGNHOV-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H24FN9O/c1-3-37-14-16(11-31-37)27(26-36-35-15(2)38-26)24-19(18-6-4-5-7-20(18)32-24)10-22(34-27)25-30-13-23(33-25)21-9-8-17(28)12-29-21/h4-9,11-14,22,32,34H,3,10H2,1-2H3,(H,30,33)/t22-,27-/m1/s1.
What are the key properties of 2-[(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]-5-methyl-1,3,4-oxadiazole?
2-[(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]-5-methyl-1,3,4-oxadiazole has a molecular weight of 509.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 122179466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).