tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C34H42F3N7O3 — CID 59593242

IUPACtert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H42F3N7O3/c1-5-25-29(39-19-27(32(46)47-33(2,3)4)43-31(45)23-8-6-10-24(18-23)34(35,36)37)40-20-41-30(25)44-16-13-21(14-17-44)26-12-11-22-9-7-15-38-28(22)42-26/h6,8,10-12,18,20-21,27H,5,7,9,13-17,19H2,1-4H3,(H,38,42)(H,43,45)(H,39,40,41)/t27-/m0/s1
InChIKeyRRELIFQIXQHAOJ-MHZLTWQESA-N
MW653.75 g/mol
LogP5.75
Rot. Bonds9

About tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 59593242) has the molecular formula C34H42F3N7O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID59593242
Molecular FormulaC34H42F3N7O3
Molecular Weight653.75 g/mol
Exact Mass653.33
IUPAC Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H42F3N7O3/c1-5-25-29(39-19-27(32(46)47-33(2,3)4)43-31(45)23-8-6-10-24(18-23)34(35,36)37)40-20-41-30(25)44-16-13-21(14-17-44)26-12-11-22-9-7-15-38-28(22)42-26/h6,8,10-12,18,20-21,27H,5,7,9,13-17,19H2,1-4H3,(H,38,42)(H,43,45)(H,39,40,41)/t27-/m0/s1
InChIKeyRRELIFQIXQHAOJ-MHZLTWQESA-N
XLogP5.75
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 59593242) is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCc1c(NC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is RRELIFQIXQHAOJ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H42F3N7O3/c1-5-25-29(39-19-27(32(46)47-33(2,3)4)43-31(45)23-8-6-10-24(18-23)34(35,36)37)40-20-41-30(25)44-16-13-21(14-17-44)26-12-11-22-9-7-15-38-28(22)42-26/h6,8,10-12,18,20-21,27H,5,7,9,13-17,19H2,1-4H3,(H,38,42)(H,43,45)(H,39,40,41)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 653.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 59593242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).