2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

C27H23Cl2N5O3 — CID 138592275

IUPAC2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESO=C(O)c1ccn2nc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ncc12
InChIInChI=1S/C27H23Cl2N5O3/c28-18-2-1-3-19(29)22(18)23-21(24(37-32-23)15-4-5-15)16-12-27(13-16)7-10-33(11-8-27)26-30-14-20-17(25(35)36)6-9-34(20)31-26/h1-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,(H,35,36)
InChIKeyTXSMUNYTYONBAF-UHFFFAOYSA-N
MW536.42 g/mol
LogP6.34
Rot. Bonds5

About 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid

2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 138592275) has the molecular formula C27H23Cl2N5O3 and a molecular weight of 536.42 g/mol. Its IUPAC name is 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID138592275
Molecular FormulaC27H23Cl2N5O3
Molecular Weight536.42 g/mol
Exact Mass535.12
IUPAC Name2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
SMILESO=C(O)c1ccn2nc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ncc12
InChIInChI=1S/C27H23Cl2N5O3/c28-18-2-1-3-19(29)22(18)23-21(24(37-32-23)15-4-5-15)16-12-27(13-16)7-10-33(11-8-27)26-30-14-20-17(25(35)36)6-9-34(20)31-26/h1-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,(H,35,36)
InChIKeyTXSMUNYTYONBAF-UHFFFAOYSA-N
XLogP6.34
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid (CID 138592275) is 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is O=C(O)c1ccn2nc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ncc12.
What is the InChIKey of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is TXSMUNYTYONBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O3/c28-18-2-1-3-19(29)22(18)23-21(24(37-32-23)15-4-5-15)16-12-27(13-16)7-10-33(11-8-27)26-30-14-20-17(25(35)36)6-9-34(20)31-26/h1-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,(H,35,36).
What are the key properties of 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid?
2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 536.42 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 138592275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).