4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine

C44H48F6N12O5 — CID 167531775

IUPAC4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)NCC(F)(F)F)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F
InChIInChI=1S/C22H23F3N6O2.C20H21N5O3.C2H4F3N/c1-14-10-26-21(29-17-11-28-31(12-17)18-6-8-33-9-7-18)30-19(14)15-2-4-16(5-3-15)20(32)27-13-22(23,24)25;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;3-2(4,5)1-6/h2-5,10-12,18H,6-9,13H2,1H3,(H,27,32)(H,26,29,30);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);1,6H2
InChIKeyABJIVFJDVWPXQP-UHFFFAOYSA-N
MW938.93 g/mol
LogP7.98
Rot. Bonds11

About 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine

4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine (PubChem CID 167531775) has the molecular formula C44H48F6N12O5 and a molecular weight of 938.93 g/mol. Its IUPAC name is 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
PubChem CID167531775
Molecular FormulaC44H48F6N12O5
Molecular Weight938.93 g/mol
Exact Mass938.38
IUPAC Name4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)NCC(F)(F)F)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F
InChIInChI=1S/C22H23F3N6O2.C20H21N5O3.C2H4F3N/c1-14-10-26-21(29-17-11-28-31(12-17)18-6-8-33-9-7-18)30-19(14)15-2-4-16(5-3-15)20(32)27-13-22(23,24)25;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;3-2(4,5)1-6/h2-5,10-12,18H,6-9,13H2,1H3,(H,27,32)(H,26,29,30);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);1,6H2
InChIKeyABJIVFJDVWPXQP-UHFFFAOYSA-N
XLogP7.98
TPSA222.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.93
LogP ≤ 57.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine with MolForge

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Related Compounds

4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 162752247
4-[[5-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]carbamoyl]benzoic acid
CID 57861868
4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-4-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 66836905
4-[[2-[2-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)pyridin-4-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 67127889
(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67128150
4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-4-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 67128220
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 69077230
Bis[[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium
CID 89824086
4-[4-[6-[[1-(2-Cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]benzoyl]oxypiperidine-1-carboxylic acid
CID 118140568
Ethyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]acetate
CID 118393238
4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123858999

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine?
The IUPAC name of 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine (CID 167531775) is 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine.
What is the SMILES notation for 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine?
The canonical SMILES for 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine is Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)NCC(F)(F)F)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F.
What is the InChIKey of 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine?
The InChIKey is ABJIVFJDVWPXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2.C20H21N5O3.C2H4F3N/c1-14-10-26-21(29-17-11-28-31(12-17)18-6-8-33-9-7-18)30-19(14)15-2-4-16(5-3-15)20(32)27-13-22(23,24)25;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;3-2(4,5)1-6/h2-5,10-12,18H,6-9,13H2,1H3,(H,27,32)(H,26,29,30);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);1,6H2.
What are the key properties of 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine?
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine has a molecular weight of 938.93 g/mol, XLogP of 7.98, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 167531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).