[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C23H24F3N5O3S — CID 58485955

IUPAC[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C23H24F3N5O3S/c24-20-16(2-1-14(30-20)9-13-3-6-23(25,26)7-4-13)19(32)17-10-27-21-18(17)22(29-12-28-21)31-15-5-8-35(33,34)11-15/h1-2,10,12-13,15H,3-9,11H2,(H2,27,28,29,31)
InChIKeyQEKWERIVUKLSFW-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.69
Rot. Bonds6

About [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485955) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485955
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C23H24F3N5O3S/c24-20-16(2-1-14(30-20)9-13-3-6-23(25,26)7-4-13)19(32)17-10-27-21-18(17)22(29-12-28-21)31-15-5-8-35(33,34)11-15/h1-2,10,12-13,15H,3-9,11H2,(H2,27,28,29,31)
InChIKeyQEKWERIVUKLSFW-UHFFFAOYSA-N
XLogP3.69
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Plx8394
CID 90116675
Plx4032
CID 53438230
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide
CID 25226483
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
N-[3-[(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide
CID 49779976
Vemurafenib impurity 5
CID 58087865
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 67219629
N-(3-(5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl)-1-phenylmethanesulfonamide
CID 156635829
2,2,2-trifluoro-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]ethanesulfonamide
CID 78323708

Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485955) is [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(CC2CCC(F)(F)CC2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is QEKWERIVUKLSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c24-20-16(2-1-14(30-20)9-13-3-6-23(25,26)7-4-13)19(32)17-10-27-21-18(17)22(29-12-28-21)31-15-5-8-35(33,34)11-15/h1-2,10,12-13,15H,3-9,11H2,(H2,27,28,29,31).
What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 507.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)methyl]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).