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-fluorophenyl)carbamoylamino]propanoate

C33H43FN8O3 — CID 59593208

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-fluorophenyl)carbamoylamino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C33H43FN8O3/c1-5-25-29(36-19-27(31(43)45-33(2,3)4)41-32(44)39-24-10-6-9-23(34)18-24)37-20-38-30(25)42-16-13-21(14-17-42)26-12-11-22-8-7-15-35-28(22)40-26/h6,9-12,18,20-21,27H,5,7-8,13-17,19H2,1-4H3,(H,35,40)(H,36,37,38)(H2,39,41,44)/t27-/m0/s1
InChIKeyQEWCARLZIDBFAO-MHZLTWQESA-N
MW618.76 g/mol
LogP5.26
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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]propanoate (PubChem CID 59593208) has the molecular formula C33H43FN8O3 and a molecular weight of 618.76 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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]propanoate
PubChem CID59593208
Molecular FormulaC33H43FN8O3
Molecular Weight618.76 g/mol
Exact Mass618.34
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-fluorophenyl)carbamoylamino]propanoate
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C33H43FN8O3/c1-5-25-29(36-19-27(31(43)45-33(2,3)4)41-32(44)39-24-10-6-9-23(34)18-24)37-20-38-30(25)42-16-13-21(14-17-42)26-12-11-22-8-7-15-35-28(22)40-26/h6,9-12,18,20-21,27H,5,7-8,13-17,19H2,1-4H3,(H,35,40)(H,36,37,38)(H2,39,41,44)/t27-/m0/s1
InChIKeyQEWCARLZIDBFAO-MHZLTWQESA-N
XLogP5.26
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 55.26
H-Bond Donors ≤ 54
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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]propanoate (CID 59593208) 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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]propanoate is CCc1c(NC[C@H](NC(=O)Nc2cccc(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-fluorophenyl)carbamoylamino]propanoate?
The InChIKey is QEWCARLZIDBFAO-MHZLTWQESA-N. The full InChI is InChI=1S/C33H43FN8O3/c1-5-25-29(36-19-27(31(43)45-33(2,3)4)41-32(44)39-24-10-6-9-23(34)18-24)37-20-38-30(25)42-16-13-21(14-17-42)26-12-11-22-8-7-15-35-28(22)40-26/h6,9-12,18,20-21,27H,5,7-8,13-17,19H2,1-4H3,(H,35,40)(H,36,37,38)(H2,39,41,44)/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-fluorophenyl)carbamoylamino]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-fluorophenyl)carbamoylamino]propanoate has a molecular weight of 618.76 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 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-fluorophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 59593208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).