[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone

C23H27ClFN5O — CID 175737945

IUPAC[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)nn(C(C)(C)C)c2n1
InChIInChI=1S/C23H27ClFN5O/c1-22(2,3)30-20-15(19(28-30)14-6-8-16(24)17(25)12-14)7-9-18(27-20)21(31)29-11-10-26-13-23(29,4)5/h6-9,12,26H,10-11,13H2,1-5H3
InChIKeyPHWIFAXTQIOIEP-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.47
Rot. Bonds2

About [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone

[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 175737945) has the molecular formula C23H27ClFN5O and a molecular weight of 443.95 g/mol. Its IUPAC name is [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID175737945
Molecular FormulaC23H27ClFN5O
Molecular Weight443.95 g/mol
Exact Mass443.19
IUPAC Name[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)nn(C(C)(C)C)c2n1
InChIInChI=1S/C23H27ClFN5O/c1-22(2,3)30-20-15(19(28-30)14-6-8-16(24)17(25)12-14)7-9-18(27-20)21(31)29-11-10-26-13-23(29,4)5/h6-9,12,26H,10-11,13H2,1-5H3
InChIKeyPHWIFAXTQIOIEP-UHFFFAOYSA-N
XLogP4.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 170606548
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
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
[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 170984602
(5-chloro-2-pyridinyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461122
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
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
[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
(2-chloro-4-fluorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461519
(2,4-dichlorophenyl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65461126
[7-chloro-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 122573881
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)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 175737945) is [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone is CC1(C)CNCCN1C(=O)c1ccc2c(-c3ccc(Cl)c(F)c3)nn(C(C)(C)C)c2n1.
What is the InChIKey of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is PHWIFAXTQIOIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O/c1-22(2,3)30-20-15(19(28-30)14-6-8-16(24)17(25)12-14)7-9-18(27-20)21(31)29-11-10-26-13-23(29,4)5/h6-9,12,26H,10-11,13H2,1-5H3.
What are the key properties of [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 443.95 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 175737945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).