1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

C41H45ClF4N10O5 — CID 169103179

About 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169103179) has the molecular formula C41H45ClF4N10O5 and a molecular weight of 869.32 g/mol. Its IUPAC name is 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
• PubChem CID: 169103179
• Molecular Formula: C41H45ClF4N10O5
• Molecular Weight: 869.32 g/mol
• Exact Mass: 868.32
• IUPAC Name: 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(CN3CCN(c4ccc(C5CCC(=C=O)NC5=C=O)cc4F)CC3)CC2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C41H45ClF4N10O5/c1-25(60-2)38-33(21-47-37-19-36(42)52-56(37)38)51-40(59)50-32-18-28(41(44,45)46)20-48-39(32)61-16-15-53-9-7-26(8-10-53)22-54-11-13-55(14-12-54)35-6-3-27(17-31(35)43)30-5-4-29(23-57)49-34(30)24-58/h3,6,17-21,25-26,30,49H,4-5,7-16,22H2,1-2H3,(H2,50,51,59)/t25-,30?/m0/s1
• InChIKey: CQZOEMBAUFGDIC-SUHMBNCMSA-N
• XLogP: 6.10
• TPSA: 158.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.32
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The IUPAC name of 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169103179) is 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

What is the SMILES notation for 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The canonical SMILES for 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cc(C(F)(F)F)cnc2OCCN2CCC(CN3CCN(c4ccc(C5CCC(=C=O)NC5=C=O)cc4F)CC3)CC2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The InChIKey is CQZOEMBAUFGDIC-SUHMBNCMSA-N. The full InChI is InChI=1S/C41H45ClF4N10O5/c1-25(60-2)38-33(21-47-37-19-36(42)52-56(37)38)51-40(59)50-32-18-28(41(44,45)46)20-48-39(32)61-16-15-53-9-7-26(8-10-53)22-54-11-13-55(14-12-54)35-6-3-27(17-31(35)43)30-5-4-29(23-57)49-34(30)24-58/h3,6,17-21,25-26,30,49H,4-5,7-16,22H2,1-2H3,(H2,50,51,59)/t25-,30?/m0/s1.

What are the key properties of 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?

1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 869.32 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[[4-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169103179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).