Paltusotine

C27H22F2N4O — CID 134168328

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IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2
InChIKeyGHILNKWBALQPDP-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.35
Rot. Bonds3

About Paltusotine

Paltusotine (PubChem CID 134168328) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound NamePaltusotine
PubChem CID134168328
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2
InChIKeyGHILNKWBALQPDP-UHFFFAOYSA-N
XLogP5.35
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836905
2-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
CID 140836984
3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837181
Paltusotine Hydrochloride
CID 139299805
4-Methyl-3-{[6-(pyridin-4-yl)-2-(trifluoromethyl)quinolin-4-yl]amino}phenol
CID 25023825
5-Iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol
CID 10629533
17,24-Diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol
CID 10818198
2,10-Diaza-18,24-diazoniahexacyclo[22.6.2.211,18.14,8.012,17.025,30]pentatriaconta-1(31),4(35),5,7,11(34),12,14,16,18(33),24(32),25,27,29-tridecaen-35-ol;bis(2,2,2-trifluoroacetate);hydrate
CID 73347417
6-Iodo-2,10-diaza-18,24-diazoniahexacyclo[22.6.2.211,18.14,8.012,17.025,30]pentatriaconta-1(31),4,6,8(35),11(34),12,14,16,18(33),24(32),25,27,29-tridecaen-35-ol;bis(2,2,2-trifluoroacetate);hydrate
CID 73347418
4-[4-[[2-(2,5-Difluorophenyl)-4-pyridinyl]amino]quinolin-7-yl]phenol
CID 164611944
6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile
CID 66716191
6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 66716427

Frequently Asked Questions

What is the IUPAC name of Paltusotine?
The IUPAC name of Paltusotine (CID 134168328) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for Paltusotine?
The canonical SMILES for Paltusotine is N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O.
What is the InChIKey of Paltusotine?
The InChIKey is GHILNKWBALQPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c28-19-10-18(11-20(29)13-19)24-15-32-25-5-4-16(22-3-1-2-17(14-30)27(22)34)12-23(25)26(24)33-8-6-21(31)7-9-33/h1-5,10-13,15,21,34H,6-9,31H2.
What are the key properties of Paltusotine?
Paltusotine has a molecular weight of 456.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Paltusotine is sourced from PubChem (CID 134168328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).