[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone

C23H22F3N5O — CID 146455312

IUPAC[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnc2n1CCCC2
InChIInChI=1S/C23H22F3N5O/c1-29-22(12-8-15(24)20(26)16(25)9-12)14-10-13-5-6-17(21(14)28-29)31(13)23(32)18-11-27-19-4-2-3-7-30(18)19/h8-9,11,13,17H,2-7,10H2,1H3/t13-,17+/m1/s1
InChIKeyULVDVVLHPBTPFL-DYVFJYSZSA-N
MW441.46 g/mol
LogP3.94
Rot. Bonds2

About [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone

[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone (PubChem CID 146455312) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone
PubChem CID146455312
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnc2n1CCCC2
InChIInChI=1S/C23H22F3N5O/c1-29-22(12-8-15(24)20(26)16(25)9-12)14-10-13-5-6-17(21(14)28-29)31(13)23(32)18-11-27-19-4-2-3-7-30(18)19/h8-9,11,13,17H,2-7,10H2,1H3/t13-,17+/m1/s1
InChIKeyULVDVVLHPBTPFL-DYVFJYSZSA-N
XLogP3.94
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

(5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 153470461
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 146480710
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinoxalin-6-ylmethanone
CID 146455276
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(1,5-naphthyridin-3-yl)methanone
CID 146491688
imidazo[1,2-a]pyridin-5-yl-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455314
(3-chloro-5-fluoro-4-pyridinyl)-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480270
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-quinolin-6-ylmethanone
CID 146480349
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 170121577
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 146491793
[(1S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 146491833
(1-methylpyrazolo[3,4-b]pyridin-4-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454927
(6-methoxy-2-pyridinyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455282

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone?
The IUPAC name of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone (CID 146455312) is [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone?
The canonical SMILES for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnc2n1CCCC2.
What is the InChIKey of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone?
The InChIKey is ULVDVVLHPBTPFL-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-29-22(12-8-15(24)20(26)16(25)9-12)14-10-13-5-6-17(21(14)28-29)31(13)23(32)18-11-27-19-4-2-3-7-30(18)19/h8-9,11,13,17H,2-7,10H2,1H3/t13-,17+/m1/s1.
What are the key properties of [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone?
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone has a molecular weight of 441.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methanone is sourced from PubChem (CID 146455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).