(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide

C24H33ClFN7O2 — CID 126687153

About (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide

(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide (PubChem CID 126687153) has the molecular formula C24H33ClFN7O2 and a molecular weight of 506.03 g/mol. Its IUPAC name is (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide
• PubChem CID: 126687153
• Molecular Formula: C24H33ClFN7O2
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.24
• IUPAC Name: (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide
• SMILES: CC(CCCO)CNC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F
• InChI: InChI=1S/C24H33ClFN7O2/c1-15(5-4-8-34)10-31-24(35)33-7-3-2-6-17(33)12-28-23-20(26)14-30-22(32-23)19-13-29-21-18(19)9-16(25)11-27-21/h9,11,13-15,17,21,27,29,34H,2-8,10,12H2,1H3,(H,31,35)(H,28,30,32)/t15?,17-,21?/m1/s1
• InChIKey: MEJJXDKQVGNDPT-FIWNRLKKSA-N
• XLogP: 2.88
• TPSA: 114.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide?

The IUPAC name of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide (CID 126687153) is (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide.

What is the SMILES notation for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide?

The canonical SMILES for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide is CC(CCCO)CNC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F.

What is the InChIKey of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide?

The InChIKey is MEJJXDKQVGNDPT-FIWNRLKKSA-N. The full InChI is InChI=1S/C24H33ClFN7O2/c1-15(5-4-8-34)10-31-24(35)33-7-3-2-6-17(33)12-28-23-20(26)14-30-22(32-23)19-13-29-21-18(19)9-16(25)11-27-21/h9,11,13-15,17,21,27,29,34H,2-8,10,12H2,1H3,(H,31,35)(H,28,30,32)/t15?,17-,21?/m1/s1.

What are the key properties of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide?

(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide has a molecular weight of 506.03 g/mol, XLogP of 2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide is sourced from PubChem (CID 126687153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).