4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one

C44H48F2N12O4 — CID 169129620

About 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one

4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one (PubChem CID 169129620) has the molecular formula C44H48F2N12O4 and a molecular weight of 846.94 g/mol. Its IUPAC name is 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one
• PubChem CID: 169129620
• Molecular Formula: C44H48F2N12O4
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.39
• IUPAC Name: 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one
• SMILES: COc1cc2ncc(-c3cccc(N[C@H]4CNCC(C5CC(=O)N(c6cn7c(-c8cccc(NC9CNCCC9F)n8)cnc7cc6OC)C5)[C@@H]4F)n3)n2cc1N1CCCC1=O
• InChI: InChI=1S/C44H48F2N12O4/c1-61-36-15-40-49-20-32(56(40)23-34(36)55-13-5-10-42(55)59)29-7-4-9-39(52-29)54-31-19-48-17-26(44(31)46)25-14-43(60)58(22-25)35-24-57-33(21-50-41(57)16-37(35)62-2)28-6-3-8-38(51-28)53-30-18-47-12-11-27(30)45/h3-4,6-9,15-16,20-21,23-27,30-31,44,47-48H,5,10-14,17-19,22H2,1-2H3,(H,51,53)(H,52,54)/t25?,26?,27?,30?,31-,44-/m0/s1
• InChIKey: SAPJSQGKPUHNMQ-ZKKRBPQFSA-N
• XLogP: 4.75
• TPSA: 167.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one?

The IUPAC name of 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one (CID 169129620) is 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one.

What is the SMILES notation for 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one?

The canonical SMILES for 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one is COc1cc2ncc(-c3cccc(N[C@H]4CNCC(C5CC(=O)N(c6cn7c(-c8cccc(NC9CNCCC9F)n8)cnc7cc6OC)C5)[C@@H]4F)n3)n2cc1N1CCCC1=O.

What is the InChIKey of 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one?

The InChIKey is SAPJSQGKPUHNMQ-ZKKRBPQFSA-N. The full InChI is InChI=1S/C44H48F2N12O4/c1-61-36-15-40-49-20-32(56(40)23-34(36)55-13-5-10-42(55)59)29-7-4-9-39(52-29)54-31-19-48-17-26(44(31)46)25-14-43(60)58(22-25)35-24-57-33(21-50-41(57)16-37(35)62-2)28-6-3-8-38(51-28)53-30-18-47-12-11-27(30)45/h3-4,6-9,15-16,20-21,23-27,30-31,44,47-48H,5,10-14,17-19,22H2,1-2H3,(H,51,53)(H,52,54)/t25?,26?,27?,30?,31-,44-/m0/s1.

What are the key properties of 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one?

4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one has a molecular weight of 846.94 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5S)-4-fluoro-5-[[6-[7-methoxy-6-(2-oxopyrrolidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidin-3-yl]-1-[3-[6-[(4-fluoropiperidin-3-yl)amino]-2-pyridinyl]-7-methoxyimidazo[1,2-a]pyridin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 169129620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).