3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one

C32H38F3N5O3 — CID 170760533

IUPAC3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one
SMILESCOC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(C#CCN(C)C)c3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C32H38F3N5O3/c1-19(22-10-8-11-24(27(22)33)29(34)35)36-30-25-18-26(32(43-7)13-16-40(17-14-32)21(3)41)31(42)39(6)28(25)23(20(2)37-30)12-9-15-38(4)5/h8,10-11,18-19,29H,13-17H2,1-7H3,(H,36,37)/t19-/m1/s1
InChIKeyAOLSFCNJOSMHQC-LJQANCHMSA-N
MW597.68 g/mol
LogP4.89
Rot. Bonds7

About 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one

3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one (PubChem CID 170760533) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one
PubChem CID170760533
Molecular FormulaC32H38F3N5O3
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Name3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one
SMILESCOC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(C#CCN(C)C)c3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C32H38F3N5O3/c1-19(22-10-8-11-24(27(22)33)29(34)35)36-30-25-18-26(32(43-7)13-16-40(17-14-32)21(3)41)31(42)39(6)28(25)23(20(2)37-30)12-9-15-38(4)5/h8,10-11,18-19,29H,13-17H2,1-7H3,(H,36,37)/t19-/m1/s1
InChIKeyAOLSFCNJOSMHQC-LJQANCHMSA-N
XLogP4.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-acetyl-4-hydroxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-dimethyl-8-[2-tri(propan-2-yl)silylethynyl]-1,6-naphthyridin-2-one
CID 170760524
3-(1-acetyl-4-fluoropiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[2-(dimethylamino)ethoxy]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 170760520
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one
CID 167022945
3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile
CID 175990310
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165386671
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827348
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one (CID 170760533) is 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one is COC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(C#CCN(C)C)c3n(C)c2=O)CCN(C(C)=O)CC1.
What is the InChIKey of 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one?
The InChIKey is AOLSFCNJOSMHQC-LJQANCHMSA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-19(22-10-8-11-24(27(22)33)29(34)35)36-30-25-18-26(32(43-7)13-16-40(17-14-32)21(3)41)31(42)39(6)28(25)23(20(2)37-30)12-9-15-38(4)5/h8,10-11,18-19,29H,13-17H2,1-7H3,(H,36,37)/t19-/m1/s1.
What are the key properties of 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one?
3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one has a molecular weight of 597.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 170760533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).