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

C24H22F3N7O — CID 176827316

IUPAC1-[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
SMILESCC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3cnnc23)C1
InChIInChI=1S/C24H22F3N7O/c1-12(16-5-4-6-17(20(16)25)21(26)27)29-22-19-9-18(15-7-8-33(10-15)14(3)35)24-32-28-11-34(24)23(19)31-13(2)30-22/h4-7,9,11-12,21H,8,10H2,1-3H3,(H,29,30,31)/t12-/m1/s1
InChIKeyXORMGKMCUJYTDU-GFCCVEGCSA-N
MW481.48 g/mol
LogP4.48
Rot. Bonds5

About 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

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 (PubChem CID 176827316) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID176827316
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name1-[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
SMILESCC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3cnnc23)C1
InChIInChI=1S/C24H22F3N7O/c1-12(16-5-4-6-17(20(16)25)21(26)27)29-22-19-9-18(15-7-8-33(10-15)14(3)35)24-32-28-11-34(24)23(19)31-13(2)30-22/h4-7,9,11-12,21H,8,10H2,1-3H3,(H,29,30,31)/t12-/m1/s1
InChIKeyXORMGKMCUJYTDU-GFCCVEGCSA-N
XLogP4.48
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[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-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-morpholin-4-yl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827419
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-[6-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone;1-[3-[2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 170346946
1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)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]piperidin-1-yl]ethanone
CID 164917124
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643
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
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-7-(3,6-dihydro-2H-pyran-4-yl)-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 171415405
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
ethyl 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-hexaene-7-carboxylate
CID 172558362
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3cnnc23)C1.
What is the InChIKey of 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?
The InChIKey is XORMGKMCUJYTDU-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-12(16-5-4-6-17(20(16)25)21(26)27)29-22-19-9-18(15-7-8-33(10-15)14(3)35)24-32-28-11-34(24)23(19)31-13(2)30-22/h4-7,9,11-12,21H,8,10H2,1-3H3,(H,29,30,31)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176827316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).