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

C23H24F3N5O — CID 146480831

IUPAC[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2
InChIInChI=1S/C23H24F3N5O/c1-11-19(12(2)29(3)27-11)23(32)31-14-6-5-7-18(31)21-15(10-14)22(30(4)28-21)13-8-16(24)20(26)17(25)9-13/h8-9,14,18H,5-7,10H2,1-4H3/t14-,18+/m0/s1
InChIKeyRYWWIPWAQIZIFQ-KBXCAEBGSA-N
MW443.47 g/mol
LogP4.15
Rot. Bonds2

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

[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 146480831) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID146480831
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2
InChIInChI=1S/C23H24F3N5O/c1-11-19(12(2)29(3)27-11)23(32)31-14-6-5-7-18(31)21-15(10-14)22(30(4)28-21)13-8-16(24)20(26)17(25)9-13/h8-9,14,18H,5-7,10H2,1-4H3/t14-,18+/m0/s1
InChIKeyRYWWIPWAQIZIFQ-KBXCAEBGSA-N
XLogP4.15
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 146480831) is [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2.
What is the InChIKey of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is RYWWIPWAQIZIFQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-11-19(12(2)29(3)27-11)23(32)31-14-6-5-7-18(31)21-15(10-14)22(30(4)28-21)13-8-16(24)20(26)17(25)9-13/h8-9,14,18H,5-7,10H2,1-4H3/t14-,18+/m0/s1.
What are the key properties of [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 443.47 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 146480831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).