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

C29H30ClF2N5O4 — CID 171524320

IUPACtert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ccc(CO)cn2)C3=O)C1
InChIInChI=1S/C29H30ClF2N5O4/c1-28(2,3)41-27(40)36-12-17(13-36)35-25-24(32)22-18(11-34-25)26(39)37(21-9-8-16(14-38)10-33-21)15-29(22,4)19-6-5-7-20(30)23(19)31/h5-11,17,38H,12-15H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyBHDMXGGHCIEMLV-GDLZYMKVSA-N
MW586.04 g/mol
LogP4.90
Rot. Bonds5

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

tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate (PubChem CID 171524320) has the molecular formula C29H30ClF2N5O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
PubChem CID171524320
Molecular FormulaC29H30ClF2N5O4
Molecular Weight586.04 g/mol
Exact Mass585.20
IUPAC Nametert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ccc(CO)cn2)C3=O)C1
InChIInChI=1S/C29H30ClF2N5O4/c1-28(2,3)41-27(40)36-12-17(13-36)35-25-24(32)22-18(11-34-25)26(39)37(21-9-8-16(14-38)10-33-21)15-29(22,4)19-6-5-7-20(30)23(19)31/h5-11,17,38H,12-15H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyBHDMXGGHCIEMLV-GDLZYMKVSA-N
XLogP4.90
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-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-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate (CID 171524320) is tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ccc(CO)cn2)C3=O)C1.
What is the InChIKey of tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
The InChIKey is BHDMXGGHCIEMLV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4/c1-28(2,3)41-27(40)36-12-17(13-36)35-25-24(32)22-18(11-34-25)26(39)37(21-9-8-16(14-38)10-33-21)15-29(22,4)19-6-5-7-20(30)23(19)31/h5-11,17,38H,12-15H2,1-4H3,(H,34,35)/t29-/m1/s1.
What are the key properties of tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate has a molecular weight of 586.04 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-[5-(hydroxymethyl)-2-pyridinyl]-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 171524320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).