(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide

C22H26F2N6O3S — CID 123519603

IUPAC(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide
SMILES[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NCCOC)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12
InChIInChI=1S/C22H26F2N6O3S/c1-22(2,3)18(12-34(31,32)28-6-7-33-5)29-21-16(24)9-17(25-4)19(30-21)15-11-27-20-14(15)8-13(23)10-26-20/h8-11,18,28H,6-7,12H2,1-3,5H3,(H,26,27)(H,29,30)/t18-/m1/s1
InChIKeyDXLRPMHNLDKHJV-GOSISDBHSA-N
MW492.55 g/mol
LogP3.85
Rot. Bonds9

About (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide

(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide (PubChem CID 123519603) has the molecular formula C22H26F2N6O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide
PubChem CID123519603
Molecular FormulaC22H26F2N6O3S
Molecular Weight492.55 g/mol
Exact Mass492.18
IUPAC Name(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide
SMILES[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NCCOC)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12
InChIInChI=1S/C22H26F2N6O3S/c1-22(2,3)18(12-34(31,32)28-6-7-33-5)29-21-16(24)9-17(25-4)19(30-21)15-11-27-20-14(15)8-13(23)10-26-20/h8-11,18,28H,6-7,12H2,1-3,5H3,(H,26,27)(H,29,30)/t18-/m1/s1
InChIKeyDXLRPMHNLDKHJV-GOSISDBHSA-N
XLogP3.85
TPSA113.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide 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

(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-3,3-dimethyl-N-propylbutane-1-sulfonamide
CID 123575684
2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
CID 78092586
(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
CID 71251242
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
3-amino-4,4-dimethylpentan-1-ol;3-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol;2,6-dichloro-3-fluoro-5-isocyanopyridine;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-4,4-dimethylpentan-1-ol;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 158271340
3-[[3-fluoro-5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;methane
CID 161425836
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
CID 71251265
4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 88864757
N-[(1R)-1-[4-(cyclopropylmethylamino)phenyl]ethyl]-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-amine
CID 173464977
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 126733576

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide (CID 123519603) is (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide is [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NCCOC)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12.
What is the InChIKey of (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is DXLRPMHNLDKHJV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N6O3S/c1-22(2,3)18(12-34(31,32)28-6-7-33-5)29-21-16(24)9-17(25-4)19(30-21)15-11-27-20-14(15)8-13(23)10-26-20/h8-11,18,28H,6-7,12H2,1-3,5H3,(H,26,27)(H,29,30)/t18-/m1/s1.
What are the key properties of (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide?
(2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 492.55 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-N-(2-methoxyethyl)-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 123519603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).