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

C26H28F3N7O2 — CID 176827348

IUPAC1-[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
SMILESCC(=O)N1CCC(O)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3c(C)nnc23)CC1
InChIInChI=1S/C26H28F3N7O2/c1-13(17-6-5-7-18(21(17)27)22(28)29)30-23-19-12-20(26(38)8-10-35(11-9-26)16(4)37)25-34-33-15(3)36(25)24(19)32-14(2)31-23/h5-7,12-13,22,38H,8-11H2,1-4H3,(H,30,31,32)/t13-/m1/s1
InChIKeyRWSRZPLKPZAFRJ-CYBMUJFWSA-N
MW527.55 g/mol
LogP4.37
Rot. Bonds5

About 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

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 (PubChem CID 176827348) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176827348
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name1-[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
SMILESCC(=O)N1CCC(O)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3c(C)nnc23)CC1
InChIInChI=1S/C26H28F3N7O2/c1-13(17-6-5-7-18(21(17)27)22(28)29)30-23-19-12-20(26(38)8-10-35(11-9-26)16(4)37)25-34-33-15(3)36(25)24(19)32-14(2)31-23/h5-7,12-13,22,38H,8-11H2,1-4H3,(H,30,31,32)/t13-/m1/s1
InChIKeyRWSRZPLKPZAFRJ-CYBMUJFWSA-N
XLogP4.37
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176827354
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
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-[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-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166057881
1-[3-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 176827316
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
CID 166889617
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
[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]-(1-fluorocyclopropyl)methanone
CID 170219112
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
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
CID 166889588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(O)(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3c(C)nnc23)CC1.
What is the InChIKey of 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?
The InChIKey is RWSRZPLKPZAFRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-13(17-6-5-7-18(21(17)27)22(28)29)30-23-19-12-20(26(38)8-10-35(11-9-26)16(4)37)25-34-33-15(3)36(25)24(19)32-14(2)31-23/h5-7,12-13,22,38H,8-11H2,1-4H3,(H,30,31,32)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176827348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).