(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

C22H26F2N6O2S — CID 123575684

About (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

(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 (PubChem CID 123575684) has the molecular formula C22H26F2N6O2S and a molecular weight of 476.55 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]-3,3-dimethyl-N-propylbutane-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]-3,3-dimethyl-N-propylbutane-1-sulfonamide
• PubChem CID: 123575684
• Molecular Formula: C22H26F2N6O2S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.18
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NCCC)C(C)(C)C)nc1-c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/C22H26F2N6O2S/c1-6-7-28-33(31,32)12-18(22(2,3)4)29-21-16(24)9-17(25-5)19(30-21)15-11-27-20-14(15)8-13(23)10-26-20/h8-11,18,28H,6-7,12H2,1-4H3,(H,26,27)(H,29,30)/t18-/m1/s1
• InChIKey: YCLLQPZHKYPHLL-GOSISDBHSA-N
• XLogP: 4.61
• TPSA: 104.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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]-3,3-dimethyl-N-propylbutane-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]-3,3-dimethyl-N-propylbutane-1-sulfonamide (CID 123575684) is (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.

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]-3,3-dimethyl-N-propylbutane-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]-3,3-dimethyl-N-propylbutane-1-sulfonamide is [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NCCC)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]-3,3-dimethyl-N-propylbutane-1-sulfonamide?

The InChIKey is YCLLQPZHKYPHLL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N6O2S/c1-6-7-28-33(31,32)12-18(22(2,3)4)29-21-16(24)9-17(25-5)19(30-21)15-11-27-20-14(15)8-13(23)10-26-20/h8-11,18,28H,6-7,12H2,1-4H3,(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]-3,3-dimethyl-N-propylbutane-1-sulfonamide?

(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 has a molecular weight of 476.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3,3-dimethyl-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 123575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).