1-N-[(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 67272069

IUPAC1-N-[(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
SMILESCN(C(=O)n1cc(C(N)=O)c2cccnc21)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1Cc2ccccc2CN1
InChIInChI=1S/C28H27F2N5O3/c1-34(28(38)35-15-22(26(31)37)21-7-4-8-32-27(21)35)24(11-16-9-19(29)13-20(30)10-16)25(36)23-12-17-5-2-3-6-18(17)14-33-23/h2-10,13,15,23-25,33,36H,11-12,14H2,1H3,(H2,31,37)/t23?,24-,25+/m0/s1
InChIKeyHUANRZQXODPMQJ-NCPLZGKYSA-N
MW519.55 g/mol
LogP3.00
Rot. Bonds6

About 1-N-[(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

1-N-[(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 67272069) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-N-[(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 Name1-N-[(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 CID67272069
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name1-N-[(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
SMILESCN(C(=O)n1cc(C(N)=O)c2cccnc21)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1Cc2ccccc2CN1
InChIInChI=1S/C28H27F2N5O3/c1-34(28(38)35-15-22(26(31)37)21-7-4-8-32-27(21)35)24(11-16-9-19(29)13-20(30)10-16)25(36)23-12-17-5-2-3-6-18(17)14-33-23/h2-10,13,15,23-25,33,36H,11-12,14H2,1H3,(H2,31,37)/t23?,24-,25+/m0/s1
InChIKeyHUANRZQXODPMQJ-NCPLZGKYSA-N
XLogP3.00
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(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 1-N-[(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 67272069) is 1-N-[(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 1-N-[(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 1-N-[(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 CN(C(=O)n1cc(C(N)=O)c2cccnc21)[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1Cc2ccccc2CN1.
What is the InChIKey of 1-N-[(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 HUANRZQXODPMQJ-NCPLZGKYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-34(28(38)35-15-22(26(31)37)21-7-4-8-32-27(21)35)24(11-16-9-19(29)13-20(30)10-16)25(36)23-12-17-5-2-3-6-18(17)14-33-23/h2-10,13,15,23-25,33,36H,11-12,14H2,1H3,(H2,31,37)/t23?,24-,25+/m0/s1.
What are the key properties of 1-N-[(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?
1-N-[(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, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(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 67272069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).