4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide

C24H23FN8O — CID 71143588

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)cc1F
InChIInChI=1S/C24H23FN8O/c1-15(2)31-23(34)18-4-3-17(9-20(18)25)32-12-24(13-32,6-7-26)33-11-16(10-30-33)21-19-5-8-27-22(19)29-14-28-21/h3-5,8-11,14-15H,6,12-13H2,1-2H3,(H,31,34)(H,27,28,29)
InChIKeyQNIHVUUXGWSWQG-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.23
Rot. Bonds6

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 71143588) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide
PubChem CID71143588
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)cc1F
InChIInChI=1S/C24H23FN8O/c1-15(2)31-23(34)18-4-3-17(9-20(18)25)32-12-24(13-32,6-7-26)33-11-16(10-30-33)21-19-5-8-27-22(19)29-14-28-21/h3-5,8-11,14-15H,6,12-13H2,1-2H3,(H,31,34)(H,27,28,29)
InChIKeyQNIHVUUXGWSWQG-UHFFFAOYSA-N
XLogP3.23
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Itacitinib
CID 53380437
Fn-1501
CID 72195175
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
N-[(2r)-1-(3-Cyanoazetidin-1-Yl)-1-Oxidanylidene-Propan-2-Yl]-2-(6-Fluoranyl-1-Methyl-Indazol-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71285696
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
5-methyl-3-phenyl-2-[(1S)-1-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776931
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599246
4-((4-(1-(3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-N-(3-(4-(4-(2,6-dioxopiperidin-3-yl)phenyl)piperazin-1-yl)propyl)benzamide
CID 162679331

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide (CID 71143588) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)cc1F.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide?
The InChIKey is QNIHVUUXGWSWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-15(2)31-23(34)18-4-3-17(9-20(18)25)32-12-24(13-32,6-7-26)33-11-16(10-30-33)21-19-5-8-27-22(19)29-14-28-21/h3-5,8-11,14-15H,6,12-13H2,1-2H3,(H,31,34)(H,27,28,29).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 458.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 71143588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).