(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C23H21ClFN7 — CID 147398086

IUPAC(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)[nH]nc3n1)CC2
InChIInChI=1S/C23H21ClFN7/c24-21-17(25)15(5-8-27-21)18-19-22(31-30-18)29-16(12-28-19)32-9-6-23(7-10-32)11-13-3-1-2-4-14(13)20(23)26/h1-5,8,12,20H,6-7,9-11,26H2,(H,29,30,31)/t20-/m1/s1
InChIKeyDOEOCDFUYBTXQK-HXUWFJFHSA-N
MW449.92 g/mol
LogP4.05
Rot. Bonds2

About (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 147398086) has the molecular formula C23H21ClFN7 and a molecular weight of 449.92 g/mol. Its IUPAC name is (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID147398086
Molecular FormulaC23H21ClFN7
Molecular Weight449.92 g/mol
Exact Mass449.15
IUPAC Name(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)[nH]nc3n1)CC2
InChIInChI=1S/C23H21ClFN7/c24-21-17(25)15(5-8-27-21)18-19-22(31-30-18)29-16(12-28-19)32-9-6-23(7-10-32)11-13-3-1-2-4-14(13)20(23)26/h1-5,8,12,20H,6-7,9-11,26H2,(H,29,30,31)/t20-/m1/s1
InChIKeyDOEOCDFUYBTXQK-HXUWFJFHSA-N
XLogP4.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine with MolForge

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Related Compounds

4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
CID 132166808
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166959
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981589
1-[6-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]piperidin-4-amine
CID 71254288
Ipivivint
CID 136213660
4-[5-chloro-2-(4-fluorophenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 9935331
3-[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108044
3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66549300
(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
CID 132167081
5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136213594
5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 136213596
5-[3-[7-(5-fluoro-3-pyridinyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
CID 136968893

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 147398086) is (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(-c4ccnc(Cl)c4F)[nH]nc3n1)CC2.
What is the InChIKey of (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is DOEOCDFUYBTXQK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClFN7/c24-21-17(25)15(5-8-27-21)18-19-22(31-30-18)29-16(12-28-19)32-9-6-23(7-10-32)11-13-3-1-2-4-14(13)20(23)26/h1-5,8,12,20H,6-7,9-11,26H2,(H,29,30,31)/t20-/m1/s1.
What are the key properties of (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 449.92 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[3-(2-chloro-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 147398086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).