N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine

C55H53F10N13O5 — CID 172586482

About N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine

N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine (PubChem CID 172586482) has the molecular formula C55H53F10N13O5 and a molecular weight of 1166.09 g/mol. Its IUPAC name is N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine.

Molecular Properties

• Compound Name: N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine
• PubChem CID: 172586482
• Molecular Formula: C55H53F10N13O5
• Molecular Weight: 1166.09 g/mol
• Exact Mass: 1165.41
• IUPAC Name: N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine
• SMILES: C=C(OC(F)F)/C(=C(\N=C\C)C1CC1)c1ncc(OC)c(OCc2cnc(-c3nc(C(F)(F)F)cn3C(C)C)c(F)c2)n1.COc1ncnc(C2CC2)c1-c1ncc(C)c(OCc2cnc(-c3nc(C(F)(F)F)cn3CC3CC3)c(F)c2)n1
• InChI: InChI=1S/C28H28F6N6O3.C27H25F4N7O2/c1-6-35-22(17-7-8-17)21(15(4)43-27(30)31)24-37-11-19(41-5)26(39-24)42-13-16-9-18(29)23(36-10-16)25-38-20(28(32,33)34)12-40(25)14(2)3;1-14-8-33-23(20-21(17-5-6-17)34-13-35-26(20)39-2)37-25(14)40-12-16-7-18(28)22(32-9-16)24-36-19(27(29,30)31)11-38(24)10-15-3-4-15/h6,9-12,14,17,27H,4,7-8,13H2,1-3,5H3;7-9,11,13,15,17H,3-6,10,12H2,1-2H3/b22-21+,35-6+
• InChIKey: ILMUOACSSJLXBI-CMARCOIYSA-N
• XLogP: 12.56
• TPSA: 197.27 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.09
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine?

The IUPAC name of N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine (CID 172586482) is N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine.

What is the SMILES notation for N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine?

The canonical SMILES for N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine is C=C(OC(F)F)/C(=C(\N=C\C)C1CC1)c1ncc(OC)c(OCc2cnc(-c3nc(C(F)(F)F)cn3C(C)C)c(F)c2)n1.COc1ncnc(C2CC2)c1-c1ncc(C)c(OCc2cnc(-c3nc(C(F)(F)F)cn3CC3CC3)c(F)c2)n1.

What is the InChIKey of N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine?

The InChIKey is ILMUOACSSJLXBI-CMARCOIYSA-N. The full InChI is InChI=1S/C28H28F6N6O3.C27H25F4N7O2/c1-6-35-22(17-7-8-17)21(15(4)43-27(30)31)24-37-11-19(41-5)26(39-24)42-13-16-9-18(29)23(36-10-16)25-38-20(28(32,33)34)12-40(25)14(2)3;1-14-8-33-23(20-21(17-5-6-17)34-13-35-26(20)39-2)37-25(14)40-12-16-7-18(28)22(32-9-16)24-36-19(27(29,30)31)11-38(24)10-15-3-4-15/h6,9-12,14,17,27H,4,7-8,13H2,1-3,5H3;7-9,11,13,15,17H,3-6,10,12H2,1-2H3/b22-21+,35-6+;.

What are the key properties of N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine?

N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine has a molecular weight of 1166.09 g/mol, XLogP of 12.56, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-1-cyclopropyl-3-(difluoromethoxy)-2-[4-[[5-fluoro-6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methoxy]-5-methoxypyrimidin-2-yl]buta-1,3-dienyl]ethanimine;2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[6-[1-(cyclopropylmethyl)-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 172586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).