2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C32H43F4N7O3 — CID 162563947

About 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162563947) has the molecular formula C32H43F4N7O3 and a molecular weight of 649.73 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 162563947
• Molecular Formula: C32H43F4N7O3
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.34
• IUPAC Name: 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CNC(=O)CN[C@@H]1CCCC[C@@]12C[C@@H]2CCc1nc(Nc2cc(F)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C32H43F4N7O3/c1-37-28(44)18-38-27-6-4-5-11-31(27)16-19(31)7-8-24-22(32(34,35)36)17-39-30(41-24)42-25-15-23(33)21(14-26(25)46-3)29(45)40-20-9-12-43(2)13-10-20/h14-15,17,19-20,27,38H,4-13,16,18H2,1-3H3,(H,37,44)(H,40,45)(H,39,41,42)/t19-,27+,31-/m0/s1
• InChIKey: YLABMGNSYBLKTC-PLUQSWFTSA-N
• XLogP: 4.43
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 162563947) is 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CNC(=O)CN[C@@H]1CCCC[C@@]12C[C@@H]2CCc1nc(Nc2cc(F)c(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is YLABMGNSYBLKTC-PLUQSWFTSA-N. The full InChI is InChI=1S/C32H43F4N7O3/c1-37-28(44)18-38-27-6-4-5-11-31(27)16-19(31)7-8-24-22(32(34,35)36)17-39-30(41-24)42-25-15-23(33)21(14-26(25)46-3)29(45)40-20-9-12-43(2)13-10-20/h14-15,17,19-20,27,38H,4-13,16,18H2,1-3H3,(H,37,44)(H,40,45)(H,39,41,42)/t19-,27+,31-/m0/s1.

What are the key properties of 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 649.73 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methoxy-4-[[4-[2-[(2S,3S,8R)-8-[[2-(methylamino)-2-oxoethyl]amino]spiro[2.5]octan-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162563947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).