tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride

C47H45Cl3F6N16O4 — CID 175887868

IUPACtert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.Cl.O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCNCC1
InChIInChI=1S/C26H26ClF3N8O3.C21H18ClF3N8O.ClH/c1-25(2,3)41-24(40)37-10-8-36(9-11-37)23(39)16-5-4-15(12-18(16)27)34-21-22-32-14-19(38(22)7-6-31-21)17-13-33-35-20(17)26(28,29)30;22-15-9-12(1-2-13(15)20(34)32-6-3-26-4-7-32)30-18-19-28-11-16(33(19)8-5-27-18)14-10-29-31-17(14)21(23,24)25;/h4-7,12-14H,8-11H2,1-3H3,(H,31,34)(H,33,35);1-2,5,8-11,26H,3-4,6-7H2,(H,27,30)(H,29,31);1H
InChIKeyQBTJPNVNULYUBH-UHFFFAOYSA-N
MW1118.33 g/mol
LogP9.23
Rot. Bonds8

About tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride

tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 175887868) has the molecular formula C47H45Cl3F6N16O4 and a molecular weight of 1118.33 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID175887868
Molecular FormulaC47H45Cl3F6N16O4
Molecular Weight1118.33 g/mol
Exact Mass1116.28
IUPAC Nametert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.Cl.O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCNCC1
InChIInChI=1S/C26H26ClF3N8O3.C21H18ClF3N8O.ClH/c1-25(2,3)41-24(40)37-10-8-36(9-11-37)23(39)16-5-4-15(12-18(16)27)34-21-22-32-14-19(38(22)7-6-31-21)17-13-33-35-20(17)26(28,29)30;22-15-9-12(1-2-13(15)20(34)32-6-3-26-4-7-32)30-18-19-28-11-16(33(19)8-5-27-18)14-10-29-31-17(14)21(23,24)25;/h4-7,12-14H,8-11H2,1-3H3,(H,31,34)(H,33,35);1-2,5,8-11,26H,3-4,6-7H2,(H,27,30)(H,29,31);1H
InChIKeyQBTJPNVNULYUBH-UHFFFAOYSA-N
XLogP9.23
TPSA223.99 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.33
LogP ≤ 59.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride (CID 175887868) is tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.Cl.O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCNCC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is QBTJPNVNULYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N8O3.C21H18ClF3N8O.ClH/c1-25(2,3)41-24(40)37-10-8-36(9-11-37)23(39)16-5-4-15(12-18(16)27)34-21-22-32-14-19(38(22)7-6-31-21)17-13-33-35-20(17)26(28,29)30;22-15-9-12(1-2-13(15)20(34)32-6-3-26-4-7-32)30-18-19-28-11-16(33(19)8-5-27-18)14-10-29-31-17(14)21(23,24)25;/h4-7,12-14H,8-11H2,1-3H3,(H,31,34)(H,33,35);1-2,5,8-11,26H,3-4,6-7H2,(H,27,30)(H,29,31);1H.
What are the key properties of tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 1118.33 g/mol, XLogP of 9.23, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate;[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 175887868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).