methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate

C30H26F3N5O2 — CID 140836889

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cc(F)c(F)c1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H26F3N5O2/c1-16-9-18(11-20(31)10-16)23-15-36-25-4-3-17(12-22(25)29(23)38-7-5-21(35)6-8-38)26-27(33)24(32)13-19(14-34)28(26)37-30(39)40-2/h3-4,9-13,15,21H,5-8,35H2,1-2H3,(H,37,39)
InChIKeyPLGWYRNGIYQMGN-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.27
Rot. Bonds4

About methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate (PubChem CID 140836889) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate
PubChem CID140836889
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cc(F)c(F)c1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H26F3N5O2/c1-16-9-18(11-20(31)10-16)23-15-36-25-4-3-17(12-22(25)29(23)38-7-5-21(35)6-8-38)26-27(33)24(32)13-19(14-34)28(26)37-30(39)40-2/h3-4,9-13,15,21H,5-8,35H2,1-2H3,(H,37,39)
InChIKeyPLGWYRNGIYQMGN-UHFFFAOYSA-N
XLogP6.27
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate (CID 140836889) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate is COC(=O)Nc1c(C#N)cc(F)c(F)c1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate?
The InChIKey is PLGWYRNGIYQMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-16-9-18(11-20(31)10-16)23-15-36-25-4-3-17(12-22(25)29(23)38-7-5-21(35)6-8-38)26-27(33)24(32)13-19(14-34)28(26)37-30(39)40-2/h3-4,9-13,15,21H,5-8,35H2,1-2H3,(H,37,39).
What are the key properties of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate has a molecular weight of 545.57 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyano-3,4-difluorophenyl]carbamate is sourced from PubChem (CID 140836889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).