(2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H20ClFN6O3 — CID 134322370

About (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322370) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322370
• Molecular Formula: C25H20ClFN6O3
• Molecular Weight: 506.93 g/mol
• Exact Mass: 506.13
• IUPAC Name: (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1c(-c2c[nH]c3ncc(Cl)nc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1-c1ccco1
• InChI: InChI=1S/C25H20ClFN6O3/c26-16-10-30-24-22(31-16)14(9-29-24)21-13(8-28)18(15-2-1-7-36-15)19(27)23(33-21)32-20-12-5-3-11(4-6-12)17(20)25(34)35/h1-2,7,9-12,17,20H,3-6H2,(H,29,30)(H,32,33)(H,34,35)/t11?,12?,17-,20-/m0/s1
• InChIKey: WKWJHHUSOKYHAX-GXFWVLOBSA-N
• XLogP: 5.25
• TPSA: 140.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322370) is (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3ncc(Cl)nc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1-c1ccco1.

What is the InChIKey of (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is WKWJHHUSOKYHAX-GXFWVLOBSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c26-16-10-30-24-22(31-16)14(9-29-24)21-13(8-28)18(15-2-1-7-36-15)19(27)23(33-21)32-20-12-5-3-11(4-6-12)17(20)25(34)35/h1-2,7,9-12,17,20H,3-6H2,(H,29,30)(H,32,33)(H,34,35)/t11?,12?,17-,20-/m0/s1.

What are the key properties of (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 506.93 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-cyano-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).