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

C32H39F4N9O3 — CID 155376056

IUPACtert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C32H39F4N9O3/c1-18-17-47-14-13-43(18)25-16-23(39-29(40-25)44-24-8-7-20(33)15-22(24)38-28(44)37-6)26-19(2)41-45(27(26)32(34,35)36)21-9-11-42(12-10-21)30(46)48-31(3,4)5/h7-8,15-16,18,21H,9-14,17H2,1-6H3,(H,37,38)/t18-/m1/s1
InChIKeyHMNRNQCVWNLPCQ-GOSISDBHSA-N
MW673.72 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376056) has the molecular formula C32H39F4N9O3 and a molecular weight of 673.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155376056
Molecular FormulaC32H39F4N9O3
Molecular Weight673.72 g/mol
Exact Mass673.31
IUPAC Nametert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C32H39F4N9O3/c1-18-17-47-14-13-43(18)25-16-23(39-29(40-25)44-24-8-7-20(33)15-22(24)38-28(44)37-6)26-19(2)41-45(27(26)32(34,35)36)21-9-11-42(12-10-21)30(46)48-31(3,4)5/h7-8,15-16,18,21H,9-14,17H2,1-6H3,(H,37,38)/t18-/m1/s1
InChIKeyHMNRNQCVWNLPCQ-GOSISDBHSA-N
XLogP5.98
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376056) is tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HMNRNQCVWNLPCQ-GOSISDBHSA-N. The full InChI is InChI=1S/C32H39F4N9O3/c1-18-17-47-14-13-43(18)25-16-23(39-29(40-25)44-24-8-7-20(33)15-22(24)38-28(44)37-6)26-19(2)41-45(27(26)32(34,35)36)21-9-11-42(12-10-21)30(46)48-31(3,4)5/h7-8,15-16,18,21H,9-14,17H2,1-6H3,(H,37,38)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[4-[2-[5-fluoro-2-(methylamino)benzimidazol-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-[5-fluoro-2-(methylamino)benzimidazol-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 673.72 g/mol, XLogP of 5.98, 5 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-[5-fluoro-2-(methylamino)benzimidazol-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 155376056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).