8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

C26H28ClFN4O2 — CID 163389489

IUPAC8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC4(CCC(=O)N4)CC3)nc21
InChIInChI=1S/C26H28ClFN4O2/c1-25(2,3)32-15-18(16-4-6-19(27)20(28)14-16)17-5-7-21(29-23(17)32)24(34)31-12-10-26(11-13-31)9-8-22(33)30-26/h4-7,14-15H,8-13H2,1-3H3,(H,30,33)
InChIKeyMBJBVSRZPBVDGT-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.14
Rot. Bonds2

About 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 163389489) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID163389489
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC4(CCC(=O)N4)CC3)nc21
InChIInChI=1S/C26H28ClFN4O2/c1-25(2,3)32-15-18(16-4-6-19(27)20(28)14-16)17-5-7-21(29-23(17)32)24(34)31-12-10-26(11-13-31)9-8-22(33)30-26/h4-7,14-15H,8-13H2,1-3H3,(H,30,33)
InChIKeyMBJBVSRZPBVDGT-UHFFFAOYSA-N
XLogP5.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one (CID 163389489) is 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one is CC(C)(C)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC4(CCC(=O)N4)CC3)nc21.
What is the InChIKey of 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MBJBVSRZPBVDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-25(2,3)32-15-18(16-4-6-19(27)20(28)14-16)17-5-7-21(29-23(17)32)24(34)31-12-10-26(11-13-31)9-8-22(33)30-26/h4-7,14-15H,8-13H2,1-3H3,(H,30,33).
What are the key properties of 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one?
8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 482.99 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 163389489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).