N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

C22H18F6N6 — CID 176827396

IUPACN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
SMILESCc1nc2c(C3(C(F)(F)F)CC3)cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n2n1
InChIInChI=1S/C22H18F6N6/c1-10(12-4-3-5-13(16(12)23)17(24)25)31-18-14-8-15(21(6-7-21)22(26,27)28)20-32-11(2)33-34(20)19(14)30-9-29-18/h3-5,8-10,17H,6-7H2,1-2H3,(H,29,30,31)
InChIKeyYQCVSGVDMLRIJT-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.82
Rot. Bonds5

About N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (PubChem CID 176827396) has the molecular formula C22H18F6N6 and a molecular weight of 480.42 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
PubChem CID176827396
Molecular FormulaC22H18F6N6
Molecular Weight480.42 g/mol
Exact Mass480.15
IUPAC NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
SMILESCc1nc2c(C3(C(F)(F)F)CC3)cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n2n1
InChIInChI=1S/C22H18F6N6/c1-10(12-4-3-5-13(16(12)23)17(24)25)31-18-14-8-15(21(6-7-21)22(26,27)28)20-32-11(2)33-34(20)19(14)30-9-29-18/h3-5,8-10,17H,6-7H2,1-2H3,(H,29,30,31)
InChIKeyYQCVSGVDMLRIJT-UHFFFAOYSA-N
XLogP5.82
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine with MolForge

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Related Compounds

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
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-[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-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568565
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
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
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-(7-oxa-1-azaspiro[4.4]nonan-1-yl)methanone
CID 176827346
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827295

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (CID 176827396) is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.
What is the SMILES notation for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The canonical SMILES for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is Cc1nc2c(C3(C(F)(F)F)CC3)cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n2n1.
What is the InChIKey of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
The InChIKey is YQCVSGVDMLRIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6/c1-10(12-4-3-5-13(16(12)23)17(24)25)31-18-14-8-15(21(6-7-21)22(26,27)28)20-32-11(2)33-34(20)19(14)30-9-29-18/h3-5,8-10,17H,6-7H2,1-2H3,(H,29,30,31).
What are the key properties of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine has a molecular weight of 480.42 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is sourced from PubChem (CID 176827396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).