N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide

C30H34FN5O3 — CID 54140949

IUPACN-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide
SMILESCc1cc([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(=O)n1CC(=O)NCc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C30H34FN5O3/c1-19-9-22(25-16-35(18-30(2,3)39)15-24(25)21-7-5-4-6-8-21)11-28(38)36(19)17-27(37)32-12-20-10-23-26(31)14-34-29(23)33-13-20/h4-11,13-14,24-25,39H,12,15-18H2,1-3H3,(H,32,37)(H,33,34)/t24-,25+/m1/s1
InChIKeyOBBBMTOIOQLNDJ-RPBOFIJWSA-N
MW531.63 g/mol
LogP3.44
Rot. Bonds8

About N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide

N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide (PubChem CID 54140949) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide
PubChem CID54140949
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC NameN-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide
SMILESCc1cc([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(=O)n1CC(=O)NCc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C30H34FN5O3/c1-19-9-22(25-16-35(18-30(2,3)39)15-24(25)21-7-5-4-6-8-21)11-28(38)36(19)17-27(37)32-12-20-10-23-26(31)14-34-29(23)33-13-20/h4-11,13-14,24-25,39H,12,15-18H2,1-3H3,(H,32,37)(H,33,34)/t24-,25+/m1/s1
InChIKeyOBBBMTOIOQLNDJ-RPBOFIJWSA-N
XLogP3.44
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide (CID 54140949) is N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide is Cc1cc([C@@H]2CN(CC(C)(C)O)C[C@@H]2c2ccccc2)cc(=O)n1CC(=O)NCc1cnc2[nH]cc(F)c2c1.
What is the InChIKey of N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide?
The InChIKey is OBBBMTOIOQLNDJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-19-9-22(25-16-35(18-30(2,3)39)15-24(25)21-7-5-4-6-8-21)11-28(38)36(19)17-27(37)32-12-20-10-23-26(31)14-34-29(23)33-13-20/h4-11,13-14,24-25,39H,12,15-18H2,1-3H3,(H,32,37)(H,33,34)/t24-,25+/m1/s1.
What are the key properties of N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide?
N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide has a molecular weight of 531.63 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[4-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-phenylpyrrolidin-3-yl]-2-methyl-6-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 54140949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).