1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol

C54H65Cl3F4N12O3 — CID 142303122

IUPAC1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O.CO.[H]/N=C(/c1ncc(C2=CCC(N3CCCC3CO)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C27H31ClFN7O.C26H30Cl2F3N5O.CH4O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29;1-14-10-16(5-8-22(14)36-9-3-4-18(36)13-37)21-12-33-23(24(32)26(29,30)31)25(35-21)34-15(2)19-7-6-17(27)11-20(19)28;1-2/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3;5-7,11-12,14-15,18,22,32,37H,3-4,8-10,13H2,1-2H3,(H,34,35);2H,1H3/b;32-24-;
InChIKeyAQVBMCBTFHJRBC-UWQIIIDCSA-N
MW1112.55 g/mol
LogP10.89
Rot. Bonds14

About 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol

1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol (PubChem CID 142303122) has the molecular formula C54H65Cl3F4N12O3 and a molecular weight of 1112.55 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol.

Molecular Properties

Compound Name1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol
PubChem CID142303122
Molecular FormulaC54H65Cl3F4N12O3
Molecular Weight1112.55 g/mol
Exact Mass1110.43
IUPAC Name1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol
SMILESCC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O.CO.[H]/N=C(/c1ncc(C2=CCC(N3CCCC3CO)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C27H31ClFN7O.C26H30Cl2F3N5O.CH4O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29;1-14-10-16(5-8-22(14)36-9-3-4-18(36)13-37)21-12-33-23(24(32)26(29,30)31)25(35-21)34-15(2)19-7-6-17(27)11-20(19)28;1-2/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3;5-7,11-12,14-15,18,22,32,37H,3-4,8-10,13H2,1-2H3,(H,34,35);2H,1H3/b;32-24-;
InChIKeyAQVBMCBTFHJRBC-UWQIIIDCSA-N
XLogP10.89
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.55
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol with MolForge

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Related Compounds

CCR4 antagonist 2
CID 134324842
US10246462, Example 33
CID 134325016
US10246462, Example 35
CID 134325223
US10246462, Example 48
CID 134335354
US10246462, Example 63
CID 134335357
US10246462, Example 75
CID 134335448
US10246462, Example 76
CID 134335449
N-[(2S)-1-[(5R)-3-[(2R)-2-[6-[3-[(3R)-1-[(2R)-2-acetamidopropyl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-[(2S)-2-hydroxypropyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
CID 134225490
3-[(2S)-1-[4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 134324767
3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 134324774
(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325222
(2S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325226

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol?
The IUPAC name of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol (CID 142303122) is 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol.
What is the SMILES notation for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol?
The canonical SMILES for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol is CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC=O.CO.[H]/N=C(/c1ncc(C2=CCC(N3CCCC3CO)C(C)C2)nc1NC(C)c1ccc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol?
The InChIKey is AQVBMCBTFHJRBC-UWQIIIDCSA-N. The full InChI is InChI=1S/C27H31ClFN7O.C26H30Cl2F3N5O.CH4O/c1-17-16-34(11-9-24(17)35-10-3-5-20(35)6-4-12-37)25-15-31-26-23(14-30)33-36(27(26)32-25)18(2)21-8-7-19(28)13-22(21)29;1-14-10-16(5-8-22(14)36-9-3-4-18(36)13-37)21-12-33-23(24(32)26(29,30)31)25(35-21)34-15(2)19-7-6-17(27)11-20(19)28;1-2/h7-8,12-13,15,17-18,20,24H,3-6,9-11,16H2,1-2H3;5-7,11-12,14-15,18,22,32,37H,3-4,8-10,13H2,1-2H3,(H,34,35);2H,1H3/b;32-24-;.
What are the key properties of 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol?
1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol has a molecular weight of 1112.55 g/mol, XLogP of 10.89, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-fluorophenyl)ethyl]-6-[3-methyl-4-[2-(3-oxopropyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-(2,2,2-trifluoroethanimidoyl)pyrazin-2-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;methanol is sourced from PubChem (CID 142303122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).