2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

C22H25ClN6O2 — CID 73292555

IUPAC2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2
InChIInChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30)
InChIKeyOGEMYMVKDPFQRH-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.13
Rot. Bonds1

About 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one

2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (PubChem CID 73292555) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
PubChem CID73292555
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2
InChIInChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30)
InChIKeyOGEMYMVKDPFQRH-UHFFFAOYSA-N
XLogP3.13
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one (CID 73292555) is 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2.
What is the InChIKey of 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
The InChIKey is OGEMYMVKDPFQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-21(2,3)29-12-14-9-22(26-19(30)17(14)27-29)4-6-28(7-5-22)20(31)13-8-16-18(25-10-13)15(23)11-24-16/h8,10-12,24H,4-7,9H2,1-3H3,(H,26,30).
What are the key properties of 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one has a molecular weight of 440.94 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(3-chloro-1H-pyrrolo[3,2-b]pyridine-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one is sourced from PubChem (CID 73292555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).