2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide

C28H27F2N5O3 — CID 67272068

IUPAC2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
SMILESCNC(=O)n1c([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)C2Cc3ccccc3CN2)c(C(N)=O)c2cccnc21
InChIInChI=1S/C28H27F2N5O3/c1-32-28(38)35-24(23(26(31)37)20-7-4-8-33-27(20)35)21(11-15-9-18(29)13-19(30)10-15)25(36)22-12-16-5-2-3-6-17(16)14-34-22/h2-10,13,21-22,25,34,36H,11-12,14H2,1H3,(H2,31,37)(H,32,38)/t21-,22?,25+/m0/s1
InChIKeyYPIKHLPMPSIKKU-KBOKOGPMSA-N
MW519.55 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide

2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (PubChem CID 67272068) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
PubChem CID67272068
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
SMILESCNC(=O)n1c([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)C2Cc3ccccc3CN2)c(C(N)=O)c2cccnc21
InChIInChI=1S/C28H27F2N5O3/c1-32-28(38)35-24(23(26(31)37)20-7-4-8-33-27(20)35)21(11-15-9-18(29)13-19(30)10-15)25(36)22-12-16-5-2-3-6-17(16)14-34-22/h2-10,13,21-22,25,34,36H,11-12,14H2,1H3,(H2,31,37)(H,32,38)/t21-,22?,25+/m0/s1
InChIKeyYPIKHLPMPSIKKU-KBOKOGPMSA-N
XLogP3.00
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The IUPAC name of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (CID 67272068) is 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide.
What is the SMILES notation for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The canonical SMILES for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide is CNC(=O)n1c([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)C2Cc3ccccc3CN2)c(C(N)=O)c2cccnc21.
What is the InChIKey of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The InChIKey is YPIKHLPMPSIKKU-KBOKOGPMSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-32-28(38)35-24(23(26(31)37)20-7-4-8-33-27(20)35)21(11-15-9-18(29)13-19(30)10-15)25(36)22-12-16-5-2-3-6-17(16)14-34-22/h2-10,13,21-22,25,34,36H,11-12,14H2,1H3,(H2,31,37)(H,32,38)/t21-,22?,25+/m0/s1.
What are the key properties of 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide has a molecular weight of 519.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide is sourced from PubChem (CID 67272068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).