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

C22H29ClFN7O — CID 122518836

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

(2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide (PubChem CID 122518836) has the molecular formula C22H29ClFN7O and a molecular weight of 461.97 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide
• PubChem CID: 122518836
• Molecular Formula: C22H29ClFN7O
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.21
• IUPAC Name: (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide
• SMILES: CCCCNC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F
• InChI: InChI=1S/C22H29ClFN7O/c1-2-3-7-25-22(32)31-8-5-4-6-15(31)11-27-21-18(24)13-29-20(30-21)17-12-28-19-16(17)9-14(23)10-26-19/h9-10,12-13,15,19,26,28H,2-8,11H2,1H3,(H,25,32)(H,27,29,30)/t15-,19?/m1/s1
• InChIKey: XCZNZXPDQDVHTO-NYRJJRHWSA-N
• XLogP: 3.27
• TPSA: 94.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide (CID 122518836) is (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide.

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

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

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

The InChIKey is XCZNZXPDQDVHTO-NYRJJRHWSA-N. The full InChI is InChI=1S/C22H29ClFN7O/c1-2-3-7-25-22(32)31-8-5-4-6-15(31)11-27-21-18(24)13-29-20(30-21)17-12-28-19-16(17)9-14(23)10-26-19/h9-10,12-13,15,19,26,28H,2-8,11H2,1H3,(H,25,32)(H,27,29,30)/t15-,19?/m1/s1.

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

(2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 122518836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).