3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

C34H39F6N7O9 — CID 86618927

About 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86618927) has the molecular formula C34H39F6N7O9 and a molecular weight of 803.71 g/mol. Its IUPAC name is 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86618927
• Molecular Formula: C34H39F6N7O9
• Molecular Weight: 803.71 g/mol
• Exact Mass: 803.27
• IUPAC Name: 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1nc(NCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37N7O5.2C2HF3O2/c1-19-25(32-17-24(28(38)39)34-30(40)42-18-20-7-4-3-5-8-20)35-29(41-2)36-27(19)37-15-12-21(13-16-37)23-11-10-22-9-6-14-31-26(22)33-23;2*3-2(4,5)1(6)7/h3-5,7-8,10-11,21,24H,6,9,12-18H2,1-2H3,(H,31,33)(H,34,40)(H,38,39)(H,32,35,36);2*(H,6,7)
• InChIKey: DFHWHLAJPOWCEX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 225.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 86618927) is 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is COc1nc(NCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DFHWHLAJPOWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5.2C2HF3O2/c1-19-25(32-17-24(28(38)39)34-30(40)42-18-20-7-4-3-5-8-20)35-29(41-2)36-27(19)37-15-12-21(13-16-37)23-11-10-22-9-6-14-31-26(22)33-23;2*3-2(4,5)1(6)7/h3-5,7-8,10-11,21,24H,6,9,12-18H2,1-2H3,(H,31,33)(H,34,40)(H,38,39)(H,32,35,36);2*(H,6,7).

What are the key properties of 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 803.71 g/mol, XLogP of 4.99, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86618927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).