[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol

C46H50F6N10O6 — CID 134601082

IUPAC[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol
SMILESNc1ncc(-c2cn([C@H]3CC4(N5CCOC(c6cccc(COCc7nc(-c8cnc(N)c(OC(F)(F)F)c8)cn7C78CC(N9CCOCC9)(C7)C8)c6)C5)CC3C4)c(CO)n2)cc1OC(F)(F)F
InChIInChI=1S/C46H50F6N10O6/c47-45(48,49)67-35-11-29(16-55-40(35)53)32-18-61(38(21-63)57-32)34-15-42(13-31(34)14-42)60-6-9-66-37(20-60)28-3-1-2-27(10-28)22-65-23-39-58-33(30-12-36(41(54)56-17-30)68-46(50,51)52)19-62(39)44-24-43(25-44,26-44)59-4-7-64-8-5-59/h1-3,10-12,16-19,31,34,37,63H,4-9,13-15,20-26H2,(H2,53,55)(H2,54,56)/t31?,34-,37?,42?,43?,44?/m0/s1
InChIKeyWOMMJHAEOCTAPC-UXCFUJKFSA-N
MW952.96 g/mol
LogP6.51
Rot. Bonds14

About [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol

[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol (PubChem CID 134601082) has the molecular formula C46H50F6N10O6 and a molecular weight of 952.96 g/mol. Its IUPAC name is [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol.

Molecular Properties

Compound Name[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol
PubChem CID134601082
Molecular FormulaC46H50F6N10O6
Molecular Weight952.96 g/mol
Exact Mass952.38
IUPAC Name[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol
SMILESNc1ncc(-c2cn([C@H]3CC4(N5CCOC(c6cccc(COCc7nc(-c8cnc(N)c(OC(F)(F)F)c8)cn7C78CC(N9CCOCC9)(C7)C8)c6)C5)CC3C4)c(CO)n2)cc1OC(F)(F)F
InChIInChI=1S/C46H50F6N10O6/c47-45(48,49)67-35-11-29(16-55-40(35)53)32-18-61(38(21-63)57-32)34-15-42(13-31(34)14-42)60-6-9-66-37(20-60)28-3-1-2-27(10-28)22-65-23-39-58-33(30-12-36(41(54)56-17-30)68-46(50,51)52)19-62(39)44-24-43(25-44,26-44)59-4-7-64-8-5-59/h1-3,10-12,16-19,31,34,37,63H,4-9,13-15,20-26H2,(H2,53,55)(H2,54,56)/t31?,34-,37?,42?,43?,44?/m0/s1
InChIKeyWOMMJHAEOCTAPC-UXCFUJKFSA-N
XLogP6.51
TPSA186.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.96
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol?
The IUPAC name of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol (CID 134601082) is [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol.
What is the SMILES notation for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol?
The canonical SMILES for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol is Nc1ncc(-c2cn([C@H]3CC4(N5CCOC(c6cccc(COCc7nc(-c8cnc(N)c(OC(F)(F)F)c8)cn7C78CC(N9CCOCC9)(C7)C8)c6)C5)CC3C4)c(CO)n2)cc1OC(F)(F)F.
What is the InChIKey of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol?
The InChIKey is WOMMJHAEOCTAPC-UXCFUJKFSA-N. The full InChI is InChI=1S/C46H50F6N10O6/c47-45(48,49)67-35-11-29(16-55-40(35)53)32-18-61(38(21-63)57-32)34-15-42(13-31(34)14-42)60-6-9-66-37(20-60)28-3-1-2-27(10-28)22-65-23-39-58-33(30-12-36(41(54)56-17-30)68-46(50,51)52)19-62(39)44-24-43(25-44,26-44)59-4-7-64-8-5-59/h1-3,10-12,16-19,31,34,37,63H,4-9,13-15,20-26H2,(H2,53,55)(H2,54,56)/t31?,34-,37?,42?,43?,44?/m0/s1.
What are the key properties of [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol?
[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol has a molecular weight of 952.96 g/mol, XLogP of 6.51, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-[(2S)-4-[2-[3-[[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]methoxymethyl]phenyl]morpholin-4-yl]-2-bicyclo[2.1.1]hexanyl]imidazol-2-yl]methanol is sourced from PubChem (CID 134601082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).