N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C58H49F6N9O7 — CID 159137093

IUPACN-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESO=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C33H26F3N5O4.C25H23F3N4O3/c34-33(35,36)45-23-14-12-21(13-15-23)19-40-28(38-26-11-6-18-37-30(26)40)16-17-29(42)39-27(22-7-2-1-3-8-22)20-41-31(43)24-9-4-5-10-25(24)32(41)44;26-25(27,28)35-19-10-8-17(9-11-19)15-32-22(30-20-7-4-14-29-24(20)32)12-13-23(34)31-21(16-33)18-5-2-1-3-6-18/h1-15,18,27H,16-17,19-20H2,(H,39,42);1-11,14,21,33H,12-13,15-16H2,(H,31,34)/t27-;21-/m00/s1
InChIKeyKHPZTEJKIIUSMZ-GFYRHPMOSA-N
MW1098.07 g/mol
LogP9.63
Rot. Bonds19

About N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 159137093) has the molecular formula C58H49F6N9O7 and a molecular weight of 1098.07 g/mol. Its IUPAC name is N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID159137093
Molecular FormulaC58H49F6N9O7
Molecular Weight1098.07 g/mol
Exact Mass1097.37
IUPAC NameN-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESO=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C33H26F3N5O4.C25H23F3N4O3/c34-33(35,36)45-23-14-12-21(13-15-23)19-40-28(38-26-11-6-18-37-30(26)40)16-17-29(42)39-27(22-7-2-1-3-8-22)20-41-31(43)24-9-4-5-10-25(24)32(41)44;26-25(27,28)35-19-10-8-17(9-11-19)15-32-22(30-20-7-4-14-29-24(20)32)12-13-23(34)31-21(16-33)18-5-2-1-3-6-18/h1-15,18,27H,16-17,19-20H2,(H,39,42);1-11,14,21,33H,12-13,15-16H2,(H,31,34)/t27-;21-/m00/s1
InChIKeyKHPZTEJKIIUSMZ-GFYRHPMOSA-N
XLogP9.63
TPSA195.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.07
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 159137093) is N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CN1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)N[C@@H](CO)c1ccccc1.
What is the InChIKey of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is KHPZTEJKIIUSMZ-GFYRHPMOSA-N. The full InChI is InChI=1S/C33H26F3N5O4.C25H23F3N4O3/c34-33(35,36)45-23-14-12-21(13-15-23)19-40-28(38-26-11-6-18-37-30(26)40)16-17-29(42)39-27(22-7-2-1-3-8-22)20-41-31(43)24-9-4-5-10-25(24)32(41)44;26-25(27,28)35-19-10-8-17(9-11-19)15-32-22(30-20-7-4-14-29-24(20)32)12-13-23(34)31-21(16-33)18-5-2-1-3-6-18/h1-15,18,27H,16-17,19-20H2,(H,39,42);1-11,14,21,33H,12-13,15-16H2,(H,31,34)/t27-;21-/m00/s1.
What are the key properties of N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 1098.07 g/mol, XLogP of 9.63, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide;N-[(1R)-2-hydroxy-1-phenylethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 159137093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).