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

C24H27F3N6O — CID 123778503

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

(3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 123778503) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
• PubChem CID: 123778503
• Molecular Formula: C24H27F3N6O
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.22
• IUPAC Name: (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
• SMILES: C[C@@H]1CCN(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1
• InChI: InChI=1S/C24H27F3N6O/c1-13-5-6-33(12-13)24(34)31-16-4-2-3-15(8-16)30-23-20(27)9-19(26)21(32-23)18-11-29-22-17(18)7-14(25)10-28-22/h7,9-11,13,15-16H,2-6,8,12H2,1H3,(H,28,29)(H,30,32)(H,31,34)/t13-,15?,16-/m1/s1
• InChIKey: ICWMHLNNOIYOIK-YAELJHOLSA-N
• XLogP: 4.82
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide (CID 123778503) is (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide.

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

The canonical SMILES for (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide is C[C@@H]1CCN(C(=O)N[C@@H]2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)C1.

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

The InChIKey is ICWMHLNNOIYOIK-YAELJHOLSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-13-5-6-33(12-13)24(34)31-16-4-2-3-15(8-16)30-23-20(27)9-19(26)21(32-23)18-11-29-22-17(18)7-14(25)10-28-22/h7,9-11,13,15-16H,2-6,8,12H2,1H3,(H,28,29)(H,30,32)(H,31,34)/t13-,15?,16-/m1/s1.

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

(3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 472.52 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 (3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 123778503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).