tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C34H41F4N9O3 — CID 155376099

IUPACtert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2c(NC3CC3)nc3cc(F)ccc32)n1
InChIInChI=1S/C34H41F4N9O3/c1-19-18-49-15-14-45(19)27-17-25(41-31(42-27)46-26-9-6-21(35)16-24(26)40-30(46)39-22-7-8-22)28-20(2)43-47(29(28)34(36,37)38)23-10-12-44(13-11-23)32(48)50-33(3,4)5/h6,9,16-17,19,22-23H,7-8,10-15,18H2,1-5H3,(H,39,40)/t19-/m1/s1
InChIKeyCLGIYRNOOQKLDQ-LJQANCHMSA-N
MW699.75 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376099) has the molecular formula C34H41F4N9O3 and a molecular weight of 699.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155376099
Molecular FormulaC34H41F4N9O3
Molecular Weight699.75 g/mol
Exact Mass699.33
IUPAC Nametert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2c(NC3CC3)nc3cc(F)ccc32)n1
InChIInChI=1S/C34H41F4N9O3/c1-19-18-49-15-14-45(19)27-17-25(41-31(42-27)46-26-9-6-21(35)16-24(26)40-30(46)39-22-7-8-22)28-20(2)43-47(29(28)34(36,37)38)23-10-12-44(13-11-23)32(48)50-33(3,4)5/h6,9,16-17,19,22-23H,7-8,10-15,18H2,1-5H3,(H,39,40)/t19-/m1/s1
InChIKeyCLGIYRNOOQKLDQ-LJQANCHMSA-N
XLogP6.52
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166041993
tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376183
N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]imidazo[4,5-b]pyridin-2-amine
CID 155376172
CID 167650672
CID 167650672
tert-butyl 4-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-[1-methyl-2-(oxan-2-yl)pyrazol-1-ium-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 170194506
tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 166041972
(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 155376248
1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
CID 168831925
1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
CID 168831930
tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 163865727
tert-butyl N-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]carbamate
CID 162439842
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376099) is tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2c(NC3CC3)nc3cc(F)ccc32)n1.
What is the InChIKey of tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CLGIYRNOOQKLDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C34H41F4N9O3/c1-19-18-49-15-14-45(19)27-17-25(41-31(42-27)46-26-9-6-21(35)16-24(26)40-30(46)39-22-7-8-22)28-20(2)43-47(29(28)34(36,37)38)23-10-12-44(13-11-23)32(48)50-33(3,4)5/h6,9,16-17,19,22-23H,7-8,10-15,18H2,1-5H3,(H,39,40)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 699.75 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-(cyclopropylamino)-5-fluorobenzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155376099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).