[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C23H23ClFN3O2 — CID 163389977

IUPAC[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CC4(COC4)C3)nc21
InChIInChI=1S/C23H23ClFN3O2/c1-22(2,3)28-9-16(14-4-6-17(24)18(25)8-14)15-5-7-19(26-20(15)28)21(29)27-10-23(11-27)12-30-13-23/h4-9H,10-13H2,1-3H3
InChIKeyQJWLKGZOQLZXSW-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.72
Rot. Bonds2

About [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 163389977) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID163389977
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CC4(COC4)C3)nc21
InChIInChI=1S/C23H23ClFN3O2/c1-22(2,3)28-9-16(14-4-6-17(24)18(25)8-14)15-5-7-19(26-20(15)28)21(29)27-10-23(11-27)12-30-13-23/h4-9H,10-13H2,1-3H3
InChIKeyQJWLKGZOQLZXSW-UHFFFAOYSA-N
XLogP4.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone with MolForge

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Related Compounds

2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide
CID 170938161
methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate
CID 163389878
lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389563
6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389562
4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
CID 163389565
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 163389338
1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea
CID 163389476
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine
CID 163389982
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 175737945
3-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389265
6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389362

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 163389977) is [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is CC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CC4(COC4)C3)nc21.
What is the InChIKey of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is QJWLKGZOQLZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-22(2,3)28-9-16(14-4-6-17(24)18(25)8-14)15-5-7-19(26-20(15)28)21(29)27-10-23(11-27)12-30-13-23/h4-9H,10-13H2,1-3H3.
What are the key properties of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 427.91 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 163389977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).