4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 157268498) has the molecular formula C83H68N18O5 and a molecular weight of 1397.58 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Name	4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID	157268498
Molecular Formula	C83H68N18O5
Molecular Weight	1397.58 g/mol
Exact Mass	1396.56
IUPAC Name	4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILES	COC(=O)c1ccc(-c2cn(C(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn([C@@H](C)c3ccccn3)c2c1
InChI	InChI=1S/C31H25N5O3.C26H22N8O.C26H21N5O/c1-19-28(20(2)39-35-19)23-16-27-29(34-17-23)24(21-10-12-22(13-11-21)31(37)38-3)18-36(27)30(25-8-4-6-14-32-25)26-9-5-7-15-33-26;1-15-24(17(3)35-31-15)20-12-23-25(28-13-20)21(14-34(23)16(2)22-6-4-5-11-27-22)18-7-9-19(10-8-18)26-29-32-33-30-26;1-16-25(18(3)32-30-16)21-12-24-26(29-14-21)22(20-9-7-19(13-27)8-10-20)15-31(24)17(2)23-6-4-5-11-28-23/h4-18,30H,1-3H3;4-14,16H,1-3H3,(H,29,30,32,33);4-12,14-15,17H,1-3H3/t;16-;17-/m.00/s1
InChIKey	AYGNZDAVCWLOSI-NHAOFFRVSA-N
XLogP	17.20
TPSA	287.66 Å²
H-Bond Donors	1
H-Bond Acceptors	22
Rotatable Bonds	15
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.58
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 157268498) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(C(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn([C@@H](C)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)cc3)cn([C@@H](C)c3ccccn3)c2c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is AYGNZDAVCWLOSI-NHAOFFRVSA-N. The full InChI is InChI=1S/C31H25N5O3.C26H22N8O.C26H21N5O/c1-19-28(20(2)39-35-19)23-16-27-29(34-17-23)24(21-10-12-22(13-11-21)31(37)38-3)18-36(27)30(25-8-4-6-14-32-25)26-9-5-7-15-33-26;1-15-24(17(3)35-31-15)20-12-23-25(28-13-20)21(14-34(23)16(2)22-6-4-5-11-27-22)18-7-9-19(10-8-18)26-29-32-33-30-26;1-16-25(18(3)32-30-16)21-12-24-26(29-14-21)22(20-9-7-19(13-27)8-10-20)15-31(24)17(2)23-6-4-5-11-28-23/h4-18,30H,1-3H3;4-14,16H,1-3H3,(H,29,30,32,33);4-12,14-15,17H,1-3H3/t;16-;17-/m.00/s1.

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(dipyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 157268498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).