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

C30H37F4N5O3 — CID 170760520

IUPAC3-(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
SMILESCC(=O)N1CCC(F)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(OCCN(C)C)c3n(C)c2=O)CC1
InChIInChI=1S/C30H37F4N5O3/c1-17(20-8-7-9-21(24(20)31)27(32)33)35-28-22-16-23(30(34)10-12-39(13-11-30)19(3)40)29(41)38(6)25(22)26(18(2)36-28)42-15-14-37(4)5/h7-9,16-17,27H,10-15H2,1-6H3,(H,35,36)/t17-/m1/s1
InChIKeyHXCZMSYKTBDYKG-QGZVFWFLSA-N
MW591.65 g/mol
LogP5.24
Rot. Bonds9

About 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

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 (PubChem CID 170760520) has the molecular formula C30H37F4N5O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170760520
Molecular FormulaC30H37F4N5O3
Molecular Weight591.65 g/mol
Exact Mass591.28
IUPAC Name3-(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
SMILESCC(=O)N1CCC(F)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(OCCN(C)C)c3n(C)c2=O)CC1
InChIInChI=1S/C30H37F4N5O3/c1-17(20-8-7-9-21(24(20)31)27(32)33)35-28-22-16-23(30(34)10-12-39(13-11-30)19(3)40)29(41)38(6)25(22)26(18(2)36-28)42-15-14-37(4)5/h7-9,16-17,27H,10-15H2,1-6H3,(H,35,36)/t17-/m1/s1
InChIKeyHXCZMSYKTBDYKG-QGZVFWFLSA-N
XLogP5.24
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175787762
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]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918131
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(F)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)c(OCCN(C)C)c3n(C)c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is HXCZMSYKTBDYKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H37F4N5O3/c1-17(20-8-7-9-21(24(20)31)27(32)33)35-28-22-16-23(30(34)10-12-39(13-11-30)19(3)40)29(41)38(6)25(22)26(18(2)36-28)42-15-14-37(4)5/h7-9,16-17,27H,10-15H2,1-6H3,(H,35,36)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170760520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).