tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate

C30H33ClFN5O4 — CID 171524293

IUPACtert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
SMILESCc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O
InChIInChI=1S/C30H33ClFN5O4/c1-17-24-20(12-34-26(17)35-19-13-36(14-19)28(40)41-29(2,3)4)27(39)37(23-10-9-18(15-38)11-33-23)16-30(24,5)21-7-6-8-22(31)25(21)32/h6-12,19,38H,13-16H2,1-5H3,(H,34,35)/t30-/m1/s1
InChIKeyYDOZEELJOYCMTO-SSEXGKCCSA-N
MW582.08 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate (PubChem CID 171524293) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
PubChem CID171524293
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Nametert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
SMILESCc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O
InChIInChI=1S/C30H33ClFN5O4/c1-17-24-20(12-34-26(17)35-19-13-36(14-19)28(40)41-29(2,3)4)27(39)37(23-10-9-18(15-38)11-33-23)16-30(24,5)21-7-6-8-22(31)25(21)32/h6-12,19,38H,13-16H2,1-5H3,(H,34,35)/t30-/m1/s1
InChIKeyYDOZEELJOYCMTO-SSEXGKCCSA-N
XLogP5.07
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate (CID 171524293) is tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate is Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O.
What is the InChIKey of tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The InChIKey is YDOZEELJOYCMTO-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-17-24-20(12-34-26(17)35-19-13-36(14-19)28(40)41-29(2,3)4)27(39)37(23-10-9-18(15-38)11-33-23)16-30(24,5)21-7-6-8-22(31)25(21)32/h6-12,19,38H,13-16H2,1-5H3,(H,34,35)/t30-/m1/s1.
What are the key properties of tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate has a molecular weight of 582.08 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5S)-5-(3-chloro-2-fluorophenyl)-7-[5-(hydroxymethyl)-2-pyridinyl]-4,5-dimethyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 171524293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).