2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) — IUPAC name, SMILES, InChIKey & properties

Name: 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)

2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) (PubChem CID 160758577) has the molecular formula C100H111ClF10N26O2 and a molecular weight of 1934.60 g/mol. Its IUPAC name is 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine).

Molecular Properties

Compound Name	2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)
PubChem CID	160758577
Molecular Formula	C100H111ClF10N26O2
Molecular Weight	1934.60 g/mol
Exact Mass	1932.89
IUPAC Name	2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)
SMILES	CCC1(C)CCN(c2cnc3c(-c4cccc(C#N)c4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1
InChI	InChI=1S/C20H21ClN6.2C20H21F4N5O.2C20H24FN5/c1-3-20(2)7-9-27(10-8-20)15-12-23-18-17(25-26-19(18)24-15)14-6-4-5-13(11-22)16(14)21;21-3-19(2)7-9-29(10-8-19)14-11-25-17-16(27-28-18(17)26-14)12-5-4-6-13(15(12)21)30-20(22,23)24;21-4-20(3)8-10-26(11-9-20)15-12-22-18-17(24-25-19(18)23-15)14-7-5-6-13(2)16(14)21/h4-6,12H,3,7-10H2,1-2H3,(H,24,25,26);24-6,11H,3,7-10H2,1-2H3,(H,26,27,28);25-7,12H,4,8-11H2,1-3H3,(H,23,24,25)
InChIKey	RXTGHUIWZOANQC-UHFFFAOYSA-N
XLogP	23.68
TPSA	330.75 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	17
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.60
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Analyze 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)?

The IUPAC name of 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) (CID 160758577) is 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine).

What is the SMILES notation for 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)?

The canonical SMILES for 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) is CCC1(C)CCN(c2cnc3c(-c4cccc(C#N)c4Cl)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(C)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1.CCC1(C)CCN(c2cnc3c(-c4cccc(OC(F)(F)F)c4F)[nH]nc3n2)CC1.

What is the InChIKey of 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)?

The InChIKey is RXTGHUIWZOANQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6.2C20H21F4N5O.2C20H24FN5/c1-3-20(2)7-9-27(10-8-20)15-12-23-18-17(25-26-19(18)24-15)14-6-4-5-13(11-22)16(14)21;2*1-3-19(2)7-9-29(10-8-19)14-11-25-17-16(27-28-18(17)26-14)12-5-4-6-13(15(12)21)30-20(22,23)24;2*1-4-20(3)8-10-26(11-9-20)15-12-22-18-17(24-25-19(18)23-15)14-7-5-6-13(2)16(14)21/h4-6,12H,3,7-10H2,1-2H3,(H,24,25,26);2*4-6,11H,3,7-10H2,1-2H3,(H,26,27,28);2*5-7,12H,4,8-11H2,1-3H3,(H,23,24,25).

What are the key properties of 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine)?

Where does this data come from?

All data for 2-chloro-3-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]benzonitrile;bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine);bis(6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine) is sourced from PubChem (CID 160758577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).