[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C22H20F5N5O — CID 146480785

IUPAC[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cnn(C)c1C(F)F
InChIInChI=1S/C22H20F5N5O/c1-30-20(21(26)27)13(9-28-30)22(33)32-11-4-3-5-16(32)18-12(8-11)19(31(2)29-18)10-6-14(23)17(25)15(24)7-10/h6-7,9,11,16,21H,3-5,8H2,1-2H3/t11-,16+/m0/s1
InChIKeyNWMRUPWIFRKUPF-MEDUHNTESA-N
MW465.43 g/mol
LogP4.47
Rot. Bonds3

About [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146480785) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480785
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cnn(C)c1C(F)F
InChIInChI=1S/C22H20F5N5O/c1-30-20(21(26)27)13(9-28-30)22(33)32-11-4-3-5-16(32)18-12(8-11)19(31(2)29-18)10-6-14(23)17(25)15(24)7-10/h6-7,9,11,16,21H,3-5,8H2,1-2H3/t11-,16+/m0/s1
InChIKeyNWMRUPWIFRKUPF-MEDUHNTESA-N
XLogP4.47
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Related Compounds

[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
US11597728, Example 330
CID 168058651
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 57398388
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 57398389
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 155531760
(3-fluoro-5-methylphenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155547194
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555066
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
(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 87
CID 146454769
US11597728, Example 80
CID 146454812
US11597728, Example 78
CID 146454823

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480785) is [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1cnn(C)c1C(F)F.
What is the InChIKey of [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is NWMRUPWIFRKUPF-MEDUHNTESA-N. The full InChI is InChI=1S/C22H20F5N5O/c1-30-20(21(26)27)13(9-28-30)22(33)32-11-4-3-5-16(32)18-12(8-11)19(31(2)29-18)10-6-14(23)17(25)15(24)7-10/h6-7,9,11,16,21H,3-5,8H2,1-2H3/t11-,16+/m0/s1.
What are the key properties of [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 465.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1-methylpyrazol-4-yl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146480785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).