6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide

C52H60F8N12O6 — CID 162001108

About 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide

6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 162001108) has the molecular formula C52H60F8N12O6 and a molecular weight of 1101.11 g/mol. Its IUPAC name is 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 162001108
• Molecular Formula: C52H60F8N12O6
• Molecular Weight: 1101.11 g/mol
• Exact Mass: 1100.46
• IUPAC Name: 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: C[C@@H](n1cc(C(=O)NC2CCOCC2)c2cnc(Cc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F.C[C@H](n1cc(C(=O)NC2CCOCC2)c2cnc(Cc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F
• InChI: InChI=1S/2C26H30F4N6O3/c2*1-15(26(28,29)30)36-13-20(24(38)33-16-4-8-39-9-5-16)19-12-32-18(11-22(19)36)10-17-2-6-31-25(34-17)35-7-3-23(37)21(27)14-35/h2*2,6,11-13,15-16,21,23,37H,3-5,7-10,14H2,1H3,(H,33,38)/t15-,21+,23-;15-,21-,23+/m10/s1
• InChIKey: YSFNAIZGHXXIGQ-HHZFBJSLSA-N
• XLogP: 6.72
• TPSA: 210.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.11
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 162001108) is 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide is C[C@@H](n1cc(C(=O)NC2CCOCC2)c2cnc(Cc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F.C[C@H](n1cc(C(=O)NC2CCOCC2)c2cnc(Cc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21)C(F)(F)F.

What is the InChIKey of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is YSFNAIZGHXXIGQ-HHZFBJSLSA-N. The full InChI is InChI=1S/2C26H30F4N6O3/c2*1-15(26(28,29)30)36-13-20(24(38)33-16-4-8-39-9-5-16)19-12-32-18(11-22(19)36)10-17-2-6-31-25(34-17)35-7-3-23(37)21(27)14-35/h2*2,6,11-13,15-16,21,23,37H,3-5,7-10,14H2,1H3,(H,33,38)/t15-,21+,23-;15-,21-,23+/m10/s1.

What are the key properties of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide?

6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 1101.11 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide;6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]methyl]-N-(oxan-4-yl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 162001108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).