[(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

C22H17F3N6O — CID 146491833

IUPAC[(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
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CC[C@@H]2N1C(=O)c1cnn2ccncc12
InChIInChI=1S/C22H17F3N6O/c1-29-21(11-6-15(23)19(25)16(24)7-11)13-8-12-2-3-17(20(13)28-29)31(12)22(32)14-9-27-30-5-4-26-10-18(14)30/h4-7,9-10,12,17H,2-3,8H2,1H3/t12?,17-/m0/s1
InChIKeyVCJKZVZSKHCTCI-TYJDENFWSA-N
MW438.41 g/mol
LogP3.45
Rot. Bonds2

About [(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

[(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 (PubChem CID 146491833) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146491833
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name[(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
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CC[C@@H]2N1C(=O)c1cnn2ccncc12
InChIInChI=1S/C22H17F3N6O/c1-29-21(11-6-15(23)19(25)16(24)7-11)13-8-12-2-3-17(20(13)28-29)31(12)22(32)14-9-27-30-5-4-26-10-18(14)30/h4-7,9-10,12,17H,2-3,8H2,1H3/t12?,17-/m0/s1
InChIKeyVCJKZVZSKHCTCI-TYJDENFWSA-N
XLogP3.45
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[(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
(5-methylpyrazolo[1,5-a]pyridin-3-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 146480254
[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
(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
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
(5-cyclopropyl-1-methylpyrazol-4-yl)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
CID 146455206
(7-methylpyrazolo[1,5-a]pyrimidin-6-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 146480515
(4-methoxy-5-pyrazol-1-yl-3-pyridinyl)-[(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 146455052
(5-methoxy-4-methyl-3-pyridinyl)-[(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 146454958

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CC[C@@H]2N1C(=O)c1cnn2ccncc12.
What is the InChIKey of [(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?
The InChIKey is VCJKZVZSKHCTCI-TYJDENFWSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-29-21(11-6-15(23)19(25)16(24)7-11)13-8-12-2-3-17(20(13)28-29)31(12)22(32)14-9-27-30-5-4-26-10-18(14)30/h4-7,9-10,12,17H,2-3,8H2,1H3/t12?,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146491833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).