7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C39H51BrF6N6O4 — CID 161267811

IUPAC7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(Br)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O.C19H27BrF3NO3/c1-11(2)9-19(3,25)10-29-15-5-4-12(8-14(15)20(21,22)23)13-6-7-26-17-16(13)27-18(24)28-17;1-12(2)10-18(6,24-16(25)27-17(3,4)5)11-26-15-8-7-13(20)9-14(15)19(21,22)23/h4-8,11H,9-10,25H2,1-3H3,(H3,24,26,27,28);7-9,12H,10-11H2,1-6H3,(H,24,25)/t19-;18-/m00/s1
InChIKeyVDKNSKWGBIGISA-ZXNOKPTOSA-N
MW861.77 g/mol
LogP10.54
Rot. Bonds12

About 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 161267811) has the molecular formula C39H51BrF6N6O4 and a molecular weight of 861.77 g/mol. Its IUPAC name is 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Name7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID161267811
Molecular FormulaC39H51BrF6N6O4
Molecular Weight861.77 g/mol
Exact Mass860.31
IUPAC Name7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(Br)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O.C19H27BrF3NO3/c1-11(2)9-19(3,25)10-29-15-5-4-12(8-14(15)20(21,22)23)13-6-7-26-17-16(13)27-18(24)28-17;1-12(2)10-18(6,24-16(25)27-17(3,4)5)11-26-15-8-7-13(20)9-14(15)19(21,22)23/h4-8,11H,9-10,25H2,1-3H3,(H3,24,26,27,28);7-9,12H,10-11H2,1-6H3,(H,24,25)/t19-;18-/m00/s1
InChIKeyVDKNSKWGBIGISA-ZXNOKPTOSA-N
XLogP10.54
TPSA150.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.77
LogP ≤ 510.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate with MolForge

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Related Compounds

US10544120, Example 328
CID 145743359
(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 117074670
2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,5-difluoro-phenoxymethyl]-1H-benzoimidazole
CID 24956294
methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 49833513
[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 49833516
methyl N-[6-[4-[4-(1,1-difluoroethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 49833671
methyl N-[6-[4-[4-(2-fluoroethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 49833672
methyl [6-(4-{[4-(fluoromethyl)piperidin-1-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 49833673
[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone
CID 49833675
6-bromo-2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-1H-imidazo[4,5-b]pyridine
CID 54673441
methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 57344554
[7-(2-amino-1H-imidazo[4,5-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(difluoromethyl)piperidin-1-yl]methanone
CID 57344668

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 161267811) is 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(Br)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F.
What is the InChIKey of 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is VDKNSKWGBIGISA-ZXNOKPTOSA-N. The full InChI is InChI=1S/C20H24F3N5O.C19H27BrF3NO3/c1-11(2)9-19(3,25)10-29-15-5-4-12(8-14(15)20(21,22)23)13-6-7-26-17-16(13)27-18(24)28-17;1-12(2)10-18(6,24-16(25)27-17(3,4)5)11-26-15-8-7-13(20)9-14(15)19(21,22)23/h4-8,11H,9-10,25H2,1-3H3,(H3,24,26,27,28);7-9,12H,10-11H2,1-6H3,(H,24,25)/t19-;18-/m00/s1.
What are the key properties of 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 861.77 g/mol, XLogP of 10.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-amine;tert-butyl N-[(2S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 161267811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).