(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone

C64H58F9N11O4 — CID 146349816

IUPAC(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone
SMILESCc1cnc2cc(C(=O)N3CCC(c4ccc(-c5ccn6cc(C(=O)N7CCC(c8ccc(C9CN(c%10ccc%11nc(C(=O)N%12CCC(c%13ccccc%13C(F)(F)F)CC%12)cn%11n%10)CCO9)cc8C(F)(F)F)CC7)nc6c5)cc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C64H58F9N11O4/c1-37-28-51-50(74-33-37)32-52(75-51)59(85)79-19-14-39(15-20-79)45-8-6-41(29-48(45)63(68,69)70)42-18-25-82-34-53(77-58(82)31-42)60(86)80-23-16-40(17-24-80)46-9-7-43(30-49(46)64(71,72)73)55-36-83(26-27-88-55)57-11-10-56-76-54(35-84(56)78-57)61(87)81-21-12-38(13-22-81)44-4-2-3-5-47(44)62(65,66)67/h2-11,18,25,28-35,38-40,55,75H,12-17,19-24,26-27,36H2,1H3
InChIKeyWXFXHZHQZLMQOT-UHFFFAOYSA-N
MW1216.22 g/mol
LogP12.92
Rot. Bonds9

About (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone

(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone (PubChem CID 146349816) has the molecular formula C64H58F9N11O4 and a molecular weight of 1216.22 g/mol. Its IUPAC name is (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone
PubChem CID146349816
Molecular FormulaC64H58F9N11O4
Molecular Weight1216.22 g/mol
Exact Mass1215.45
IUPAC Name(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone
SMILESCc1cnc2cc(C(=O)N3CCC(c4ccc(-c5ccn6cc(C(=O)N7CCC(c8ccc(C9CN(c%10ccc%11nc(C(=O)N%12CCC(c%13ccccc%13C(F)(F)F)CC%12)cn%11n%10)CCO9)cc8C(F)(F)F)CC7)nc6c5)cc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C64H58F9N11O4/c1-37-28-51-50(74-33-37)32-52(75-51)59(85)79-19-14-39(15-20-79)45-8-6-41(29-48(45)63(68,69)70)42-18-25-82-34-53(77-58(82)31-42)60(86)80-23-16-40(17-24-80)46-9-7-43(30-49(46)64(71,72)73)55-36-83(26-27-88-55)57-11-10-56-76-54(35-84(56)78-57)61(87)81-21-12-38(13-22-81)44-4-2-3-5-47(44)62(65,66)67/h2-11,18,25,28-35,38-40,55,75H,12-17,19-24,26-27,36H2,1H3
InChIKeyWXFXHZHQZLMQOT-UHFFFAOYSA-N
XLogP12.92
TPSA149.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.22
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

N-[3-[2-[6-(1H-imidazol-2-yl)-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]pyridin-3-yl]-3-[[2-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130425808
N-methyl-4-[3-[[5-[[4-(methylaminomethyl)-3-(trifluoromethyl)benzoyl]amino]-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl]methyl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]pyridin-3-yl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide
CID 130425810
Ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
CID 134442611
[1-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-3-yl] 3-[2-[[methyl-[1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethenyl]amino]methyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 146349767
N-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-3-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-(2-phenylmethoxyethyl)imidazo[4,5-c]pyridine-6-carboxamide
CID 154991763
N-[5-[2-[3-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-4-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-[[1-[2-(1-phenylethoxy)ethyl]imidazo[4,5-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[2-(pyridin-4-ylmethoxy)ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 154991766
N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157054040
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[5-[(2S)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-[4-(3-oxobutyl)piperazin-1-yl]benzamide
CID 157193039
N-[3-(difluoromethyl)-1-[4-[[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157223387
(3S,4R)-1-[2-[(2S)-1-(2,4-difluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3,4-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[2-[(2S)-1-(1H-indole-7-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 157314601
N-[3-(difluoromethyl)-1-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157385731
N-[3-(difluoromethyl)-1-[4-[[2-[(2S)-2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]morpholin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157531443

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone (CID 146349816) is (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone is Cc1cnc2cc(C(=O)N3CCC(c4ccc(-c5ccn6cc(C(=O)N7CCC(c8ccc(C9CN(c%10ccc%11nc(C(=O)N%12CCC(c%13ccccc%13C(F)(F)F)CC%12)cn%11n%10)CCO9)cc8C(F)(F)F)CC7)nc6c5)cc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone?
The InChIKey is WXFXHZHQZLMQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58F9N11O4/c1-37-28-51-50(74-33-37)32-52(75-51)59(85)79-19-14-39(15-20-79)45-8-6-41(29-48(45)63(68,69)70)42-18-25-82-34-53(77-58(82)31-42)60(86)80-23-16-40(17-24-80)46-9-7-43(30-49(46)64(71,72)73)55-36-83(26-27-88-55)57-11-10-56-76-54(35-84(56)78-57)61(87)81-21-12-38(13-22-81)44-4-2-3-5-47(44)62(65,66)67/h2-11,18,25,28-35,38-40,55,75H,12-17,19-24,26-27,36H2,1H3.
What are the key properties of (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone?
(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone has a molecular weight of 1216.22 g/mol, XLogP of 12.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]phenyl]piperidine-1-carbonyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146349816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).