1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide

C40H43F2N5O4 — CID 90910401

IUPAC1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2Cc2ccc(OC)cc2)c2cccnc21
InChIInChI=1S/C40H43F2N5O4/c1-4-5-17-45(2)40(50)47-25-34(33-11-8-16-43-38(33)47)39(49)44-35(20-27-18-30(41)22-31(42)19-27)37(48)36-21-28-9-6-7-10-29(28)24-46(36)23-26-12-14-32(51-3)15-13-26/h6-16,18-19,22,25,35-37,48H,4-5,17,20-21,23-24H2,1-3H3,(H,44,49)/t35-,36?,37-/m0/s1
InChIKeyRARBVYZVPXXVFH-HSHXSFEOSA-N
MW695.81 g/mol
LogP6.35
Rot. Bonds12

About 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide

1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (PubChem CID 90910401) has the molecular formula C40H43F2N5O4 and a molecular weight of 695.81 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
PubChem CID90910401
Molecular FormulaC40H43F2N5O4
Molecular Weight695.81 g/mol
Exact Mass695.33
IUPAC Name1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2Cc2ccc(OC)cc2)c2cccnc21
InChIInChI=1S/C40H43F2N5O4/c1-4-5-17-45(2)40(50)47-25-34(33-11-8-16-43-38(33)47)39(49)44-35(20-27-18-30(41)22-31(42)19-27)37(48)36-21-28-9-6-7-10-29(28)24-46(36)23-26-12-14-32(51-3)15-13-26/h6-16,18-19,22,25,35-37,48H,4-5,17,20-21,23-24H2,1-3H3,(H,44,49)/t35-,36?,37-/m0/s1
InChIKeyRARBVYZVPXXVFH-HSHXSFEOSA-N
XLogP6.35
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (CID 90910401) is 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide is CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2Cc2ccc(OC)cc2)c2cccnc21.
What is the InChIKey of 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The InChIKey is RARBVYZVPXXVFH-HSHXSFEOSA-N. The full InChI is InChI=1S/C40H43F2N5O4/c1-4-5-17-45(2)40(50)47-25-34(33-11-8-16-43-38(33)47)39(49)44-35(20-27-18-30(41)22-31(42)19-27)37(48)36-21-28-9-6-7-10-29(28)24-46(36)23-26-12-14-32(51-3)15-13-26/h6-16,18-19,22,25,35-37,48H,4-5,17,20-21,23-24H2,1-3H3,(H,44,49)/t35-,36?,37-/m0/s1.
What are the key properties of 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide has a molecular weight of 695.81 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide is sourced from PubChem (CID 90910401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).