tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate

C33H34F3N7O4 — CID 172585876

IUPACtert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C2=CCN(C(=O)OC(C)(C)C)C2)c(OCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(44)43-13-12-22(15-43)23-14-37-27(25-26(20-10-11-20)38-18-39-30(25)45-5)41-29(23)46-17-19-6-8-21(9-7-19)28-40-24(16-42(28)4)33(34,35)36/h6-9,12,14,16,18,20H,10-11,13,15,17H2,1-5H3
InChIKeyQUCGXVOICLULSV-UHFFFAOYSA-N
MW649.67 g/mol
LogP6.45
Rot. Bonds8

About tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 172585876) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID172585876
Molecular FormulaC33H34F3N7O4
Molecular Weight649.67 g/mol
Exact Mass649.26
IUPAC Nametert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ncnc(C2CC2)c1-c1ncc(C2=CCN(C(=O)OC(C)(C)C)C2)c(OCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1
InChIInChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(44)43-13-12-22(15-43)23-14-37-27(25-26(20-10-11-20)38-18-39-30(25)45-5)41-29(23)46-17-19-6-8-21(9-7-19)28-40-24(16-42(28)4)33(34,35)36/h6-9,12,14,16,18,20H,10-11,13,15,17H2,1-5H3
InChIKeyQUCGXVOICLULSV-UHFFFAOYSA-N
XLogP6.45
TPSA117.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate (CID 172585876) is tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate is COc1ncnc(C2CC2)c1-c1ncc(C2=CCN(C(=O)OC(C)(C)C)C2)c(OCc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)n1.
What is the InChIKey of tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is QUCGXVOICLULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(44)43-13-12-22(15-43)23-14-37-27(25-26(20-10-11-20)38-18-39-30(25)45-5)41-29(23)46-17-19-6-8-21(9-7-19)28-40-24(16-42(28)4)33(34,35)36/h6-9,12,14,16,18,20H,10-11,13,15,17H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 172585876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).