[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

C25H26F4N6O — CID 166476294

IUPAC[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)[C@@H](F)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O/c1-12-16(5-4-6-18(12)25(27,28)29)13(2)30-21-17-10-34(22(36)24-7-15(8-24)19(26)9-24)11-20(17)35-14(3)32-33-23(35)31-21/h4-6,13,15,19H,7-11H2,1-3H3,(H,30,31,33)/t13?,15?,19-,24?/m0/s1
InChIKeyPMKYXLPQODRTPF-UVIYEPADSA-N
MW502.52 g/mol
LogP4.91
Rot. Bonds4

About [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone

[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (PubChem CID 166476294) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
PubChem CID166476294
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
SMILESCc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)[C@@H](F)C4)C3)cccc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O/c1-12-16(5-4-6-18(12)25(27,28)29)13(2)30-21-17-10-34(22(36)24-7-15(8-24)19(26)9-24)11-20(17)35-14(3)32-33-23(35)31-21/h4-6,13,15,19H,7-11H2,1-3H3,(H,30,31,33)/t13?,15?,19-,24?/m0/s1
InChIKeyPMKYXLPQODRTPF-UVIYEPADSA-N
XLogP4.91
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone with MolForge

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Related Compounds

1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166476238
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-methyloxetan-3-yl)methanone
CID 166476385
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
CID 166594758
1-bicyclo[1.1.1]pentanyl-[12-methyl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166594759
methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 166594757
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone
CID 166594761
1-bicyclo[1.1.1]pentanyl-[12-propan-2-yl-7-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone
CID 166594763
N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 122620052
N-[(3R)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 122620080
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 20863036
N-[2-(dimethylamino)-2-phenylethyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17522704
[(2S)-2-(5-amino-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-4,4-difluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 162502940

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The IUPAC name of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone (CID 166476294) is [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone.
What is the SMILES notation for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The canonical SMILES for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is Cc1c(C(C)Nc2nc3nnc(C)n3c3c2CN(C(=O)C24CC(C2)[C@@H](F)C4)C3)cccc1C(F)(F)F.
What is the InChIKey of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
The InChIKey is PMKYXLPQODRTPF-UVIYEPADSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-12-16(5-4-6-18(12)25(27,28)29)13(2)30-21-17-10-34(22(36)24-7-15(8-24)19(26)9-24)11-20(17)35-14(3)32-33-23(35)31-21/h4-6,13,15,19H,7-11H2,1-3H3,(H,30,31,33)/t13?,15?,19-,24?/m0/s1.
What are the key properties of [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone?
[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone has a molecular weight of 502.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-[12-methyl-7-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]methanone is sourced from PubChem (CID 166476294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).