8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol

C84H94BrF15N20O7S — CID 162091634

IUPAC8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2C[C@H](CN3CCC4(CCNCC4)CC3)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](C(F)(F)F)C2)c2nccnc12.OC[C@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C24H29F3N6.C16H12F6N4O3S.C15H13F3N4O.C14H26N2O2.C9H4BrN3.C6H10F3NO/c25-24(26,27)19-16-33(20-2-1-17(13-28)21-22(20)31-10-9-30-21)15-18(19)14-32-11-5-23(6-12-32)3-7-29-8-4-23;17-15(18,19)11-7-26(6-10(11)8-29-30(27,28)16(20,21)22)12-2-1-9(5-23)13-14(12)25-4-3-24-13;16-15(17,18)11-7-22(6-10(11)8-23)12-2-1-9(5-19)13-14(12)21-4-3-20-13;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;7-6(8,9)5-2-10-1-4(5)3-11/h1-2,9-10,18-19,29H,3-8,11-12,14-16H2;1-4,10-11H,6-8H2;1-4,10-11,23H,6-8H2;15H,4-11H2,1-3H3;1-4H;4-5,10-11H,1-3H2/t18-,19-;2*10-,11+;;;4-,5+/m011..1/s1
InChIKeyZDRPOUFZWUHKKD-ZCSLFLLRSA-N
MW1892.75 g/mol
LogP13.70
Rot. Bonds10

About 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol

8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol (PubChem CID 162091634) has the molecular formula C84H94BrF15N20O7S and a molecular weight of 1892.75 g/mol. Its IUPAC name is 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
PubChem CID162091634
Molecular FormulaC84H94BrF15N20O7S
Molecular Weight1892.75 g/mol
Exact Mass1890.63
IUPAC Name8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2C[C@H](CN3CCC4(CCNCC4)CC3)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](C(F)(F)F)C2)c2nccnc12.OC[C@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C24H29F3N6.C16H12F6N4O3S.C15H13F3N4O.C14H26N2O2.C9H4BrN3.C6H10F3NO/c25-24(26,27)19-16-33(20-2-1-17(13-28)21-22(20)31-10-9-30-21)15-18(19)14-32-11-5-23(6-12-32)3-7-29-8-4-23;17-15(18,19)11-7-26(6-10(11)8-29-30(27,28)16(20,21)22)12-2-1-9(5-23)13-14(12)25-4-3-24-13;16-15(17,18)11-7-22(6-10(11)8-23)12-2-1-9(5-19)13-14(12)21-4-3-20-13;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;7-6(8,9)5-2-10-1-4(5)3-11/h1-2,9-10,18-19,29H,3-8,11-12,14-16H2;1-4,10-11H,6-8H2;1-4,10-11,23H,6-8H2;15H,4-11H2,1-3H3;1-4H;4-5,10-11H,1-3H2/t18-,19-;2*10-,11+;;;4-,5+/m011..1/s1
InChIKeyZDRPOUFZWUHKKD-ZCSLFLLRSA-N
XLogP13.70
TPSA360.70 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.75
LogP ≤ 513.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol (CID 162091634) is 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.N#Cc1ccc(Br)c2nccnc12.N#Cc1ccc(N2C[C@H](CN3CCC4(CCNCC4)CC3)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c2nccnc12.N#Cc1ccc(N2C[C@H](COS(=O)(=O)C(F)(F)F)[C@@H](C(F)(F)F)C2)c2nccnc12.OC[C@H]1CNC[C@@H]1C(F)(F)F.
What is the InChIKey of 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
The InChIKey is ZDRPOUFZWUHKKD-ZCSLFLLRSA-N. The full InChI is InChI=1S/C24H29F3N6.C16H12F6N4O3S.C15H13F3N4O.C14H26N2O2.C9H4BrN3.C6H10F3NO/c25-24(26,27)19-16-33(20-2-1-17(13-28)21-22(20)31-10-9-30-21)15-18(19)14-32-11-5-23(6-12-32)3-7-29-8-4-23;17-15(18,19)11-7-26(6-10(11)8-29-30(27,28)16(20,21)22)12-2-1-9(5-23)13-14(12)25-4-3-24-13;16-15(17,18)11-7-22(6-10(11)8-23)12-2-1-9(5-19)13-14(12)21-4-3-20-13;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8;7-6(8,9)5-2-10-1-4(5)3-11/h1-2,9-10,18-19,29H,3-8,11-12,14-16H2;1-4,10-11H,6-8H2;1-4,10-11,23H,6-8H2;15H,4-11H2,1-3H3;1-4H;4-5,10-11H,1-3H2/t18-,19-;2*10-,11+;;;4-,5+/m011..1/s1.
What are the key properties of 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol?
8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol has a molecular weight of 1892.75 g/mol, XLogP of 13.70, 10 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromoquinoxaline-5-carbonitrile;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl trifluoromethanesulfonate;8-[(3S,4R)-3-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;8-[(3R,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-5-carbonitrile;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 162091634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).