11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid

C23H26F3N7O2 — CID 68528683

IUPAC11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2CCCc2c-3cnn2-c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7.C2HF3O2/c1-23-14-10-11-27(13-14)20-16-8-5-9-18-17(19(16)25-21(22)26-20)12-24-28(18)15-6-3-2-4-7-15;3-2(4,5)1(6)7/h2-4,6-7,12,14,23H,5,8-11,13H2,1H3,(H2,22,25,26);(H,6,7)/t14-;/m1./s1
InChIKeyQPCPMYRKBCXFIP-PFEQFJNWSA-N
MW489.50 g/mol
LogP2.83
Rot. Bonds3

About 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid

11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid (PubChem CID 68528683) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid
PubChem CID68528683
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2CCCc2c-3cnn2-c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7.C2HF3O2/c1-23-14-10-11-27(13-14)20-16-8-5-9-18-17(19(16)25-21(22)26-20)12-24-28(18)15-6-3-2-4-7-15;3-2(4,5)1(6)7/h2-4,6-7,12,14,23H,5,8-11,13H2,1H3,(H2,22,25,26);(H,6,7)/t14-;/m1./s1
InChIKeyQPCPMYRKBCXFIP-PFEQFJNWSA-N
XLogP2.83
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071320
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 44513554
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67772064
[4-(methylamino)piperidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119560961
4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 135389233
7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429474
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67430625
8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429283
6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25074119
6-[(3R)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-4-amine
CID 67302144
6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
CID 67301773
4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid
CID 69226287

Frequently Asked Questions

What is the IUPAC name of 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid (CID 68528683) is 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid is CN[C@@H]1CCN(c2nc(N)nc3c2CCCc2c-3cnn2-c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QPCPMYRKBCXFIP-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H25N7.C2HF3O2/c1-23-14-10-11-27(13-14)20-16-8-5-9-18-17(19(16)25-21(22)26-20)12-24-28(18)15-6-3-2-4-7-15;3-2(4,5)1(6)7/h2-4,6-7,12,14,23H,5,8-11,13H2,1H3,(H2,22,25,26);(H,6,7)/t14-;/m1./s1.
What are the key properties of 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid?
11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-phenyl-4,5,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68528683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).