tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C68H86F6N14O12 — CID 159136948

About tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid

tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 159136948) has the molecular formula C68H86F6N14O12 and a molecular weight of 1405.51 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159136948
• Molecular Formula: C68H86F6N14O12
• Molecular Weight: 1405.51 g/mol
• Exact Mass: 1404.65
• IUPAC Name: tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.Cc1nc(NC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.FC(F)F.O=C(O)C(F)(F)F.O=CO
• InChI: InChI=1S/C34H45N7O4.C30H37N7O4.C2HF3O2.CHF3.CH2O2/c1-22-29(36-20-28(32(42)45-34(3,4)5)40-33(43)44-21-24-10-7-6-8-11-24)37-23(2)38-31(22)41-18-15-25(16-19-41)27-14-13-26-12-9-17-35-30(26)39-27;1-19-26(32-17-25(29(38)39)36-30(40)41-18-21-7-4-3-5-8-21)33-20(2)34-28(19)37-15-12-22(13-16-37)24-11-10-23-9-6-14-31-27(23)35-24;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h6-8,10-11,13-14,25,28H,9,12,15-21H2,1-5H3,(H,35,39)(H,40,43)(H,36,37,38);3-5,7-8,10-11,22,25H,6,9,12-18H2,1-2H3,(H,31,35)(H,36,40)(H,38,39)(H,32,33,34);(H,6,7);1H;1H,(H,2,3)/t28-;25-;;;/m00.../s1
• InChIKey: GNRRLOLMBMDIPU-DFOGSPHYSA-N
• XLogP: 10.81
• TPSA: 346.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.51
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 159136948) is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid is Cc1nc(NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.Cc1nc(NC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.FC(F)F.O=C(O)C(F)(F)F.O=CO.

What is the InChIKey of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GNRRLOLMBMDIPU-DFOGSPHYSA-N. The full InChI is InChI=1S/C34H45N7O4.C30H37N7O4.C2HF3O2.CHF3.CH2O2/c1-22-29(36-20-28(32(42)45-34(3,4)5)40-33(43)44-21-24-10-7-6-8-11-24)37-23(2)38-31(22)41-18-15-25(16-19-41)27-14-13-26-12-9-17-35-30(26)39-27;1-19-26(32-17-25(29(38)39)36-30(40)41-18-21-7-4-3-5-8-21)33-20(2)34-28(19)37-15-12-22(13-16-37)24-11-10-23-9-6-14-31-27(23)35-24;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h6-8,10-11,13-14,25,28H,9,12,15-21H2,1-5H3,(H,35,39)(H,40,43)(H,36,37,38);3-5,7-8,10-11,22,25H,6,9,12-18H2,1-2H3,(H,31,35)(H,36,40)(H,38,39)(H,32,33,34);(H,6,7);1H;1H,(H,2,3)/t28-;25-;;;/m00.../s1.

What are the key properties of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1405.51 g/mol, XLogP of 10.81, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159136948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).