(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone

C22H22F3N5O — CID 176988366

IUPAC(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone
SMILESCc1cn2c3c(c(C)cc2n1)CN(C(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1)C3
InChIInChI=1S/C22H22F3N5O/c1-13-7-20-27-14(2)9-30(20)18-12-29(11-17(13)18)21(31)15-4-6-28(10-15)16-3-5-26-19(8-16)22(23,24)25/h3,5,7-9,15H,4,6,10-12H2,1-2H3
InChIKeyMQXHRQOCYAQANB-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.73
Rot. Bonds2

About (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone

(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone (PubChem CID 176988366) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone
PubChem CID176988366
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone
SMILESCc1cn2c3c(c(C)cc2n1)CN(C(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1)C3
InChIInChI=1S/C22H22F3N5O/c1-13-7-20-27-14(2)9-30(20)18-12-29(11-17(13)18)21(31)15-4-6-28(10-15)16-3-5-26-19(8-16)22(23,24)25/h3,5,7-9,15H,4,6,10-12H2,1-2H3
InChIKeyMQXHRQOCYAQANB-UHFFFAOYSA-N
XLogP3.73
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

morpholin-4-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone
CID 165434721
piperidin-1-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methanone
CID 166602700
tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 155168237
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
CID 177061379
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 67341843
1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanethione
CID 176901095
1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808656
4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 171808532
1-[2-(methoxymethyl)-4-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 140830624
6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808466
morpholin-4-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
CID 165434652
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]ethanone
CID 172891519

Frequently Asked Questions

What is the IUPAC name of (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone?
The IUPAC name of (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone (CID 176988366) is (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone is Cc1cn2c3c(c(C)cc2n1)CN(C(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1)C3.
What is the InChIKey of (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone?
The InChIKey is MQXHRQOCYAQANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-13-7-20-27-14(2)9-30(20)18-12-29(11-17(13)18)21(31)15-4-6-28(10-15)16-3-5-26-19(8-16)22(23,24)25/h3,5,7-9,15H,4,6,10-12H2,1-2H3.
What are the key properties of (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone?
(7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone has a molecular weight of 429.45 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,11-dimethyl-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 176988366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).