[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C26H29F3N8O2 — CID 176827331

IUPAC[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3ncnc23)CC1
InChIInChI=1S/C26H29F3N8O2/c1-15(17-5-4-6-18(21(17)27)22(28)29)32-23-19-13-20(24-30-14-31-37(24)25(19)34-16(2)33-23)26(38)36-9-7-35(8-10-36)11-12-39-3/h4-6,13-15,22H,7-12H2,1-3H3,(H,32,33,34)/t15-/m1/s1
InChIKeyGHVIKCRFUJTIPX-OAHLLOKOSA-N
MW542.57 g/mol
LogP3.63
Rot. Bonds8

About [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 176827331) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID176827331
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC Name[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3ncnc23)CC1
InChIInChI=1S/C26H29F3N8O2/c1-15(17-5-4-6-18(21(17)27)22(28)29)32-23-19-13-20(24-30-14-31-37(24)25(19)34-16(2)33-23)26(38)36-9-7-35(8-10-36)11-12-39-3/h4-6,13-15,22H,7-12H2,1-3H3,(H,32,33,34)/t15-/m1/s1
InChIKeyGHVIKCRFUJTIPX-OAHLLOKOSA-N
XLogP3.63
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[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]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 176827447
[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
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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-ethylpiperazin-1-yl)-7-(2-methoxyethoxy)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918159
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
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]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 172558377
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918869
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
CID 166546334
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894

Frequently Asked Questions

What is the IUPAC name of [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 176827331) is [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3ncnc23)CC1.
What is the InChIKey of [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is GHVIKCRFUJTIPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-15(17-5-4-6-18(21(17)27)22(28)29)32-23-19-13-20(24-30-14-31-37(24)25(19)34-16(2)33-23)26(38)36-9-7-35(8-10-36)11-12-39-3/h4-6,13-15,22H,7-12H2,1-3H3,(H,32,33,34)/t15-/m1/s1.
What are the key properties of [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 542.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 176827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).