methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate

C27H32BrF3N4O2 — CID 171483893

IUPACmethyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate
SMILESCOC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cc(Br)ccc1F
InChIInChI=1S/C27H32BrF3N4O2/c1-37-24(36)11-19(22-12-20(28)5-7-23(22)29)13-35-15-26(16-35)8-10-34(17-27(26,30)31)14-21-6-4-18-3-2-9-32-25(18)33-21/h4-7,12,19H,2-3,8-11,13-17H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeySXOMXPXMHGNGID-LJQANCHMSA-N
MW581.48 g/mol
LogP4.83
Rot. Bonds7

About methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate

methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate (PubChem CID 171483893) has the molecular formula C27H32BrF3N4O2 and a molecular weight of 581.48 g/mol. Its IUPAC name is methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate
PubChem CID171483893
Molecular FormulaC27H32BrF3N4O2
Molecular Weight581.48 g/mol
Exact Mass580.17
IUPAC Namemethyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate
SMILESCOC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cc(Br)ccc1F
InChIInChI=1S/C27H32BrF3N4O2/c1-37-24(36)11-19(22-12-20(28)5-7-23(22)29)13-35-15-26(16-35)8-10-34(17-27(26,30)31)14-21-6-4-18-3-2-9-32-25(18)33-21/h4-7,12,19H,2-3,8-11,13-17H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeySXOMXPXMHGNGID-LJQANCHMSA-N
XLogP4.83
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?
The IUPAC name of methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate (CID 171483893) is methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?
The canonical SMILES for methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate is COC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cc(Br)ccc1F.
What is the InChIKey of methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?
The InChIKey is SXOMXPXMHGNGID-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32BrF3N4O2/c1-37-24(36)11-19(22-12-20(28)5-7-23(22)29)13-35-15-26(16-35)8-10-34(17-27(26,30)31)14-21-6-4-18-3-2-9-32-25(18)33-21/h4-7,12,19H,2-3,8-11,13-17H2,1H3,(H,32,33)/t19-/m1/s1.
What are the key properties of methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?
methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate has a molecular weight of 581.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(5-bromo-2-fluorophenyl)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate is sourced from PubChem (CID 171483893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).