N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide

C23H23F5N6O — CID 123333932

About N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide

N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 123333932) has the molecular formula C23H23F5N6O and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
• PubChem CID: 123333932
• Molecular Formula: C23H23F5N6O
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C23H23F5N6O/c24-12-6-15-16(10-30-20(15)29-9-12)19-17(25)8-18(26)21(33-19)31-13-2-1-3-14(7-13)32-22(35)34-5-4-23(27,28)11-34/h6,8-10,13-14H,1-5,7,11H2,(H,29,30)(H,31,33)(H,32,35)/t13?,14-/m1/s1
• InChIKey: DHUXUFNAJWBIQM-ARLHGKGLSA-N
• XLogP: 4.82
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?

The IUPAC name of N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide (CID 123333932) is N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?

The canonical SMILES for N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide is O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)c(F)cc2F)C1)N1CCC(F)(F)C1.

What is the InChIKey of N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?

The InChIKey is DHUXUFNAJWBIQM-ARLHGKGLSA-N. The full InChI is InChI=1S/C23H23F5N6O/c24-12-6-15-16(10-30-20(15)29-9-12)19-17(25)8-18(26)21(33-19)31-13-2-1-3-14(7-13)32-22(35)34-5-4-23(27,28)11-34/h6,8-10,13-14H,1-5,7,11H2,(H,29,30)(H,31,33)(H,32,35)/t13?,14-/m1/s1.

What are the key properties of N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?

N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 123333932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).