N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide

C46H35ClF12N12O4 — CID 158218332

IUPACN-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESClc1ncnc2[nH]ncc12.NCCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(CCNc2ncnc3[nH]ncc23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N6O.C16H15F3N2O.C5H3ClN4.C4F6O2/c22-21(23,24)15-3-1-2-14(10-15)20(31)29-16-6-4-13(5-7-16)8-9-25-18-17-11-28-30-19(17)27-12-26-18;17-16(18,19)13-3-1-2-12(10-13)15(22)21-14-6-4-11(5-7-14)8-9-20;6-4-3-1-9-10-5(3)8-2-7-4;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,10-12H,8-9H2,(H,29,31)(H2,25,26,27,28,30);1-7,10H,8-9,20H2,(H,21,22);1-2H,(H,7,8,9,10);
InChIKeyGCYAQWJIXAQZCK-UHFFFAOYSA-N
MW1083.29 g/mol
LogP9.99
Rot. Bonds11

About N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158218332) has the molecular formula C46H35ClF12N12O4 and a molecular weight of 1083.29 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158218332
Molecular FormulaC46H35ClF12N12O4
Molecular Weight1083.29 g/mol
Exact Mass1082.24
IUPAC NameN-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESClc1ncnc2[nH]ncc12.NCCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(CCNc2ncnc3[nH]ncc23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N6O.C16H15F3N2O.C5H3ClN4.C4F6O2/c22-21(23,24)15-3-1-2-14(10-15)20(31)29-16-6-4-13(5-7-16)8-9-25-18-17-11-28-30-19(17)27-12-26-18;17-16(18,19)13-3-1-2-12(10-13)15(22)21-14-6-4-11(5-7-14)8-9-20;6-4-3-1-9-10-5(3)8-2-7-4;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,10-12H,8-9H2,(H,29,31)(H2,25,26,27,28,30);1-7,10H,8-9,20H2,(H,21,22);1-2H,(H,7,8,9,10);
InChIKeyGCYAQWJIXAQZCK-UHFFFAOYSA-N
XLogP9.99
TPSA239.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.29
LogP ≤ 59.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 46879458
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 46879460
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880225
N-(3-(2-(2-(3-(pyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883720
2,6-difluoro-N-[3-[3-[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529357
US10030016, Example 156
CID 68160396
US10030016, Example 304
CID 68161358
US10030016, Example 296
CID 88852262
US9873709, Example 2-103
CID 121434757
2,6-difluoro-N-[3-[3-[2-[4-(1H-pyrazol-3-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 135925089
2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide
CID 171647568
4-[[5-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N-piperidin-4-ylbenzamide
CID 171344045

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 158218332) is N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is Clc1ncnc2[nH]ncc12.NCCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc(CCNc2ncnc3[nH]ncc23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GCYAQWJIXAQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O.C16H15F3N2O.C5H3ClN4.C4F6O2/c22-21(23,24)15-3-1-2-14(10-15)20(31)29-16-6-4-13(5-7-16)8-9-25-18-17-11-28-30-19(17)27-12-26-18;17-16(18,19)13-3-1-2-12(10-13)15(22)21-14-6-4-11(5-7-14)8-9-20;6-4-3-1-9-10-5(3)8-2-7-4;5-3(6,7)1(11)2(12)4(8,9)10/h1-7,10-12H,8-9H2,(H,29,31)(H2,25,26,27,28,30);1-7,10H,8-9,20H2,(H,21,22);1-2H,(H,7,8,9,10);.
What are the key properties of N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1083.29 g/mol, XLogP of 9.99, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158218332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).