8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane

C39H41Cl4F2N11 — CID 145413045

IUPAC8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane
SMILESClc1cccc(-c2[nH]nc3nc(N4CCC5(CCCC5)NC4)cnc23)c1Cl.FC1(F)CCC2(CCN(C3C=Nc4c(n[nH]c4-c4cccc(Cl)c4Cl)N3)CC2)C1
InChIInChI=1S/C20H21Cl2F2N5.C19H20Cl2N6/c21-13-3-1-2-12(15(13)22)16-17-18(28-27-16)26-14(10-25-17)29-8-6-19(7-9-29)4-5-20(23,24)11-19;20-13-5-3-4-12(15(13)21)16-17-18(26-25-16)24-14(10-22-17)27-9-8-19(23-11-27)6-1-2-7-19/h1-3,10,14H,4-9,11H2,(H2,26,27,28);3-5,10,23H,1-2,6-9,11H2,(H,24,25,26)
InChIKeyLSLVTMLNUQKAGX-UHFFFAOYSA-N
MW843.64 g/mol
LogP10.14
Rot. Bonds4

About 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane

8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane (PubChem CID 145413045) has the molecular formula C39H41Cl4F2N11 and a molecular weight of 843.64 g/mol. Its IUPAC name is 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane
PubChem CID145413045
Molecular FormulaC39H41Cl4F2N11
Molecular Weight843.64 g/mol
Exact Mass841.23
IUPAC Name8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane
SMILESClc1cccc(-c2[nH]nc3nc(N4CCC5(CCCC5)NC4)cnc23)c1Cl.FC1(F)CCC2(CCN(C3C=Nc4c(n[nH]c4-c4cccc(Cl)c4Cl)N3)CC2)C1
InChIInChI=1S/C20H21Cl2F2N5.C19H20Cl2N6/c21-13-3-1-2-12(15(13)22)16-17-18(28-27-16)26-14(10-25-17)29-8-6-19(7-9-29)4-5-20(23,24)11-19;20-13-5-3-4-12(15(13)21)16-17-18(26-25-16)24-14(10-22-17)27-9-8-19(23-11-27)6-1-2-7-19/h1-3,10,14H,4-9,11H2,(H2,26,27,28);3-5,10,23H,1-2,6-9,11H2,(H,24,25,26)
InChIKeyLSLVTMLNUQKAGX-UHFFFAOYSA-N
XLogP10.14
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.64
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane with MolForge

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Related Compounds

1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166923
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166959
(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
CID 132167081
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
CID 155543396
US10280171, Example 47
CID 132166800
US10280171, Example 19
CID 132166896
US10280171, Example 14
CID 132166905
US10280171, Example 49
CID 132166940
US10280171, Example 25
CID 132166994
US10280171, Example 65A
CID 132167135
US10280171, Example 58
CID 132176113
US10851110, Example 64A
CID 132176150

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane?
The IUPAC name of 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane (CID 145413045) is 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane is Clc1cccc(-c2[nH]nc3nc(N4CCC5(CCCC5)NC4)cnc23)c1Cl.FC1(F)CCC2(CCN(C3C=Nc4c(n[nH]c4-c4cccc(Cl)c4Cl)N3)CC2)C1.
What is the InChIKey of 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane?
The InChIKey is LSLVTMLNUQKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N5.C19H20Cl2N6/c21-13-3-1-2-12(15(13)22)16-17-18(28-27-16)26-14(10-25-17)29-8-6-19(7-9-29)4-5-20(23,24)11-19;20-13-5-3-4-12(15(13)21)16-17-18(26-25-16)24-14(10-22-17)27-9-8-19(23-11-27)6-1-2-7-19/h1-3,10,14H,4-9,11H2,(H2,26,27,28);3-5,10,23H,1-2,6-9,11H2,(H,24,25,26).
What are the key properties of 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane?
8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane has a molecular weight of 843.64 g/mol, XLogP of 10.14, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,3-dichlorophenyl)-6,7-dihydro-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3,3-difluoro-8-azaspiro[4.5]decane;8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6,8-diazaspiro[4.5]decane is sourced from PubChem (CID 145413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).