5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile

C32H30F2N4O2 — CID 140836981

IUPAC5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(C#N)c4O)cc3c2N2CC(CNC3CCOCC3)C2)c1
InChIInChI=1S/C32H30F2N4O2/c1-19-8-22(10-24(33)9-19)29-16-37-30-3-2-21(27-13-25(34)11-23(14-35)32(27)39)12-28(30)31(29)38-17-20(18-38)15-36-26-4-6-40-7-5-26/h2-3,8-13,16,20,26,36,39H,4-7,15,17-18H2,1H3
InChIKeySPOQQFXMJMDGAG-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.94
Rot. Bonds6

About 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile

5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 140836981) has the molecular formula C32H30F2N4O2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
PubChem CID140836981
Molecular FormulaC32H30F2N4O2
Molecular Weight540.61 g/mol
Exact Mass540.23
IUPAC Name5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(C#N)c4O)cc3c2N2CC(CNC3CCOCC3)C2)c1
InChIInChI=1S/C32H30F2N4O2/c1-19-8-22(10-24(33)9-19)29-16-37-30-3-2-21(27-13-25(34)11-23(14-35)32(27)39)12-28(30)31(29)38-17-20(18-38)15-36-26-4-6-40-7-5-26/h2-3,8-13,16,20,26,36,39H,4-7,15,17-18H2,1H3
InChIKeySPOQQFXMJMDGAG-UHFFFAOYSA-N
XLogP5.94
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 175324274
3-[4-[3-(bromomethyl)azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-(methoxymethoxy)benzonitrile
CID 140837054
3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561
3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
CID 140837134
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
CID 140837190

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile (CID 140836981) is 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is Cc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(C#N)c4O)cc3c2N2CC(CNC3CCOCC3)C2)c1.
What is the InChIKey of 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is SPOQQFXMJMDGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-19-8-22(10-24(33)9-19)29-16-37-30-3-2-21(27-13-25(34)11-23(14-35)32(27)39)12-28(30)31(29)38-17-20(18-38)15-36-26-4-6-40-7-5-26/h2-3,8-13,16,20,26,36,39H,4-7,15,17-18H2,1H3.
What are the key properties of 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile?
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 540.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 140836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).