N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide

C49H44F6N10O5 — CID 123288601

About N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide

N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide (PubChem CID 123288601) has the molecular formula C49H44F6N10O5 and a molecular weight of 966.94 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
• PubChem CID: 123288601
• Molecular Formula: C49H44F6N10O5
• Molecular Weight: 966.94 g/mol
• Exact Mass: 966.34
• IUPAC Name: N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCOC(c3cc(-c4cccc(C(F)(F)F)c4)nc4c3OCCN4C(=O)Nc3ccnc(N4CCCC4)c3)C2)nc1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C49H44F6N10O5/c50-48(51,52)32-7-3-5-30(23-32)38-11-12-40-44(60-38)64(18-21-68-40)47(67)59-35-9-10-36(57-27-35)28-62-17-20-69-41(29-62)37-26-39(31-6-4-8-33(24-31)49(53,54)55)61-45-43(37)70-22-19-65(45)46(66)58-34-13-14-56-42(25-34)63-15-1-2-16-63/h3-14,23-27,41H,1-2,15-22,28-29H2,(H,59,67)(H,56,58,66)
• InChIKey: PGUUDRKPYJLVDW-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 150.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.94
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?

The IUPAC name of N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide (CID 123288601) is N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.

What is the SMILES notation for N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?

The canonical SMILES for N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide is O=C(Nc1ccc(CN2CCOC(c3cc(-c4cccc(C(F)(F)F)c4)nc4c3OCCN4C(=O)Nc3ccnc(N4CCCC4)c3)C2)nc1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21.

What is the InChIKey of N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?

The InChIKey is PGUUDRKPYJLVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F6N10O5/c50-48(51,52)32-7-3-5-30(23-32)38-11-12-40-44(60-38)64(18-21-68-40)47(67)59-35-9-10-36(57-27-35)28-62-17-20-69-41(29-62)37-26-39(31-6-4-8-33(24-31)49(53,54)55)61-45-43(37)70-22-19-65(45)46(66)58-34-13-14-56-42(25-34)63-15-1-2-16-63/h3-14,23-27,41H,1-2,15-22,28-29H2,(H,59,67)(H,56,58,66).

What are the key properties of N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?

N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide has a molecular weight of 966.94 g/mol, XLogP of 9.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]-2-pyridinyl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 123288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).