methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate

C33H28ClF4N11O6 — CID 156579103

IUPACmethyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C)nc1NC(=O)c1nnc(-n2ccnc2)cc1N1NC(n2ccnc2)CCC1C(=O)Nc1c(F)cc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C33H28ClF4N11O6/c1-16-20(34)12-19(32(53)55-3)28(41-16)43-30(51)27-23(13-25(44-45-27)48-9-7-40-15-48)49-22(4-5-24(46-49)47-8-6-39-14-47)29(50)42-26-18(31(52)54-2)10-17(11-21(26)35)33(36,37)38/h6-15,22,24,46H,4-5H2,1-3H3,(H,42,50)(H,41,43,51)
InChIKeyDPXRYWKUIPSEQR-UHFFFAOYSA-N
MW786.10 g/mol
LogP4.51
Rot. Bonds9

About methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate

methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate (PubChem CID 156579103) has the molecular formula C33H28ClF4N11O6 and a molecular weight of 786.10 g/mol. Its IUPAC name is methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate
PubChem CID156579103
Molecular FormulaC33H28ClF4N11O6
Molecular Weight786.10 g/mol
Exact Mass785.18
IUPAC Namemethyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C)nc1NC(=O)c1nnc(-n2ccnc2)cc1N1NC(n2ccnc2)CCC1C(=O)Nc1c(F)cc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C33H28ClF4N11O6/c1-16-20(34)12-19(32(53)55-3)28(41-16)43-30(51)27-23(13-25(44-45-27)48-9-7-40-15-48)49-22(4-5-24(46-49)47-8-6-39-14-47)29(50)42-26-18(31(52)54-2)10-17(11-21(26)35)33(36,37)38/h6-15,22,24,46H,4-5H2,1-3H3,(H,42,50)(H,41,43,51)
InChIKeyDPXRYWKUIPSEQR-UHFFFAOYSA-N
XLogP4.51
TPSA200.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.10
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate (CID 156579103) is methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate is COC(=O)c1cc(Cl)c(C)nc1NC(=O)c1nnc(-n2ccnc2)cc1N1NC(n2ccnc2)CCC1C(=O)Nc1c(F)cc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate?
The InChIKey is DPXRYWKUIPSEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF4N11O6/c1-16-20(34)12-19(32(53)55-3)28(41-16)43-30(51)27-23(13-25(44-45-27)48-9-7-40-15-48)49-22(4-5-24(46-49)47-8-6-39-14-47)29(50)42-26-18(31(52)54-2)10-17(11-21(26)35)33(36,37)38/h6-15,22,24,46H,4-5H2,1-3H3,(H,42,50)(H,41,43,51).
What are the key properties of methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate?
methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate has a molecular weight of 786.10 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 156579103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).