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

C32H35F2N5O3 — CID 57400930

IUPAC1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-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)[C@H]2Cc3ccccc3CN2)c2cccnc21
InChIInChI=1S/C32H35F2N5O3/c1-3-4-12-38(2)32(42)39-19-26(25-10-7-11-35-30(25)39)31(41)37-28(15-20-13-23(33)17-24(34)14-20)29(40)27-16-21-8-5-6-9-22(21)18-36-27/h5-11,13-14,17,19,27-29,36,40H,3-4,12,15-16,18H2,1-2H3,(H,37,41)/t27-,28+,29-/m1/s1
InChIKeyFYMFLFJIGGNMRC-SSBOKUKZSA-N
MW575.66 g/mol
LogP4.43
Rot. Bonds9

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

1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (PubChem CID 57400930) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide
PubChem CID57400930
Molecular FormulaC32H35F2N5O3
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC Name1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-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)[C@H]2Cc3ccccc3CN2)c2cccnc21
InChIInChI=1S/C32H35F2N5O3/c1-3-4-12-38(2)32(42)39-19-26(25-10-7-11-35-30(25)39)31(41)37-28(15-20-13-23(33)17-24(34)14-20)29(40)27-16-21-8-5-6-9-22(21)18-36-27/h5-11,13-14,17,19,27-29,36,40H,3-4,12,15-16,18H2,1-2H3,(H,37,41)/t27-,28+,29-/m1/s1
InChIKeyFYMFLFJIGGNMRC-SSBOKUKZSA-N
XLogP4.43
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide (CID 57400930) is 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-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)[C@H]2Cc3ccccc3CN2)c2cccnc21.
What is the InChIKey of 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
The InChIKey is FYMFLFJIGGNMRC-SSBOKUKZSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-3-4-12-38(2)32(42)39-19-26(25-10-7-11-35-30(25)39)31(41)37-28(15-20-13-23(33)17-24(34)14-20)29(40)27-16-21-8-5-6-9-22(21)18-36-27/h5-11,13-14,17,19,27-29,36,40H,3-4,12,15-16,18H2,1-2H3,(H,37,41)/t27-,28+,29-/m1/s1.
What are the key properties of 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-1-N-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxamide?
1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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 575.66 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-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 57400930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).