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

C23H22F3N5O — CID 146480509

IUPAC(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1ccc(F)c(F)c1F)C[C@@H]1CC[C@H]2N1C(=O)c1cnn(C)c1C1CC1
InChIInChI=1S/C23H22F3N5O/c1-29-21(11-3-4-11)15(10-27-29)23(32)31-12-5-8-17(31)20-14(9-12)22(30(2)28-20)13-6-7-16(24)19(26)18(13)25/h6-7,10-12,17H,3-5,8-9H2,1-2H3/t12-,17+/m0/s1
InChIKeyOEZZRXLKABWYTM-YVEFUNNKSA-N
MW441.46 g/mol
LogP4.02
Rot. Bonds3

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

(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 146480509) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID146480509
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCn1nc2c(c1-c1ccc(F)c(F)c1F)C[C@@H]1CC[C@H]2N1C(=O)c1cnn(C)c1C1CC1
InChIInChI=1S/C23H22F3N5O/c1-29-21(11-3-4-11)15(10-27-29)23(32)31-12-5-8-17(31)20-14(9-12)22(30(2)28-20)13-6-7-16(24)19(26)18(13)25/h6-7,10-12,17H,3-5,8-9H2,1-2H3/t12-,17+/m0/s1
InChIKeyOEZZRXLKABWYTM-YVEFUNNKSA-N
XLogP4.02
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57382333
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 57398389
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555066
(7S)-N-[(1-methylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282356
US11597728, Example 80
CID 146454812
US11597728, Example 79
CID 146454896
US11597728, Example 82
CID 146454918
US11597728, Example 81
CID 146454973
US11597728, Example 34
CID 146454980
US11597728, Example 83
CID 146455050
US11597728, Example 327
CID 146480298
US11597728, Example 395
CID 146480337

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The IUPAC name of (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146480509) is (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cn1nc2c(c1-c1ccc(F)c(F)c1F)C[C@@H]1CC[C@H]2N1C(=O)c1cnn(C)c1C1CC1.
What is the InChIKey of (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The InChIKey is OEZZRXLKABWYTM-YVEFUNNKSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-29-21(11-3-4-11)15(10-27-29)23(32)31-12-5-8-17(31)20-14(9-12)22(30(2)28-20)13-6-7-16(24)19(26)18(13)25/h6-7,10-12,17H,3-5,8-9H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 441.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(2,3,4-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146480509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).