3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole

C29H26FN9O — CID 122179461

IUPAC3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(CC4CC4)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C29H26FN9O/c1-16-34-28(38-40-16)29(18-11-33-39(15-18)14-17-6-7-17)26-21(20-4-2-3-5-22(20)35-26)10-24(37-29)27-32-13-25(36-27)23-9-8-19(30)12-31-23/h2-5,8-9,11-13,15,17,24,35,37H,6-7,10,14H2,1H3,(H,32,36)/t24-,29-/m1/s1
InChIKeyGEVPOPFBQAYDNK-FUFSCUOVSA-N
MW535.59 g/mol
LogP4.57
Rot. Bonds6

About 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole

3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole (PubChem CID 122179461) has the molecular formula C29H26FN9O and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole
PubChem CID122179461
Molecular FormulaC29H26FN9O
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole
SMILESCc1nc([C@]2(c3cnn(CC4CC4)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIInChI=1S/C29H26FN9O/c1-16-34-28(38-40-16)29(18-11-33-39(15-18)14-17-6-7-17)26-21(20-4-2-3-5-22(20)35-26)10-24(37-29)27-32-13-25(36-27)23-9-8-19(30)12-31-23/h2-5,8-9,11-13,15,17,24,35,37H,6-7,10,14H2,1H3,(H,32,36)/t24-,29-/m1/s1
InChIKeyGEVPOPFBQAYDNK-FUFSCUOVSA-N
XLogP4.57
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole?
The IUPAC name of 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole (CID 122179461) is 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole is Cc1nc([C@]2(c3cnn(CC4CC4)c3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)no1.
What is the InChIKey of 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole?
The InChIKey is GEVPOPFBQAYDNK-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H26FN9O/c1-16-34-28(38-40-16)29(18-11-33-39(15-18)14-17-6-7-17)26-21(20-4-2-3-5-22(20)35-26)10-24(37-29)27-32-13-25(36-27)23-9-8-19(30)12-31-23/h2-5,8-9,11-13,15,17,24,35,37H,6-7,10,14H2,1H3,(H,32,36)/t24-,29-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole?
3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole has a molecular weight of 535.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-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-1,2,4-oxadiazole is sourced from PubChem (CID 122179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).