1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

C66H73F4N9O3 — CID 159596109

IUPAC1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
SMILESCN(C)C(OC(C)(C)C)N(C)C.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CCC(NCc4ccccc4)CC3)cc12
InChIInChI=1S/C29H24F2N4O.C28H27F2N3O.C9H22N2O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18;29-25-8-4-7-20(27(25)30)14-26(34)24-17-33-28-23(24)13-21(16-32-28)19-9-11-22(12-10-19)31-15-18-5-2-1-3-6-18;1-9(2,3)12-8(10(4)5)11(6)7/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34);1-8,13,16-17,19,22,31H,9-12,14-15H2,(H,32,33);8H,1-7H3
InChIKeyMKWAHVBPLVQLKY-UHFFFAOYSA-N
MW1116.36 g/mol
LogP14.18
Rot. Bonds16

About 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine

1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (PubChem CID 159596109) has the molecular formula C66H73F4N9O3 and a molecular weight of 1116.36 g/mol. Its IUPAC name is 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.

Molecular Properties

Compound Name1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
PubChem CID159596109
Molecular FormulaC66H73F4N9O3
Molecular Weight1116.36 g/mol
Exact Mass1115.58
IUPAC Name1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine
SMILESCN(C)C(OC(C)(C)C)N(C)C.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CCC(NCc4ccccc4)CC3)cc12
InChIInChI=1S/C29H24F2N4O.C28H27F2N3O.C9H22N2O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18;29-25-8-4-7-20(27(25)30)14-26(34)24-17-33-28-23(24)13-21(16-32-28)19-9-11-22(12-10-19)31-15-18-5-2-1-3-6-18;1-9(2,3)12-8(10(4)5)11(6)7/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34);1-8,13,16-17,19,22,31H,9-12,14-15H2,(H,32,33);8H,1-7H3
InChIKeyMKWAHVBPLVQLKY-UHFFFAOYSA-N
XLogP14.18
TPSA140.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.36
LogP ≤ 514.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine with MolForge

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
(4,4-difluorocyclohexyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]methanone
CID 117628310
4-[3-[(4,4-difluoro-cyclohexyl)methyl]-2-ethyl-1H-pyrrolo[2,3-b] pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628352
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 169551908
[5-(3,5-dimethylisoxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267504
2,4-difluoro-3-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 68749375
(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68749376
(3-amino-2,6-difluorophenyl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68751957
4-(2,3-difluorophenyl)-5-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 71050735

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The IUPAC name of 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine (CID 159596109) is 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine.
What is the SMILES notation for 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The canonical SMILES for 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is CN(C)C(OC(C)(C)C)N(C)C.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CCC(NCc4ccccc4)CC3)cc12.
What is the InChIKey of 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
The InChIKey is MKWAHVBPLVQLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O.C28H27F2N3O.C9H22N2O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18;29-25-8-4-7-20(27(25)30)14-26(34)24-17-33-28-23(24)13-21(16-32-28)19-9-11-22(12-10-19)31-15-18-5-2-1-3-6-18;1-9(2,3)12-8(10(4)5)11(6)7/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34);1-8,13,16-17,19,22,31H,9-12,14-15H2,(H,32,33);8H,1-7H3.
What are the key properties of 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine?
1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine has a molecular weight of 1116.36 g/mol, XLogP of 14.18, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(benzylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2,3-difluorophenyl)ethanone;N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N,N,N',N'-tetramethyl-1-[(2-methylpropan-2-yl)oxy]methanediamine is sourced from PubChem (CID 159596109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).