(3-cyclopropyl-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

C24H24F3N5O — CID 146480477

IUPAC(3-cyclopropyl-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
SMILESCn1cc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C2CC2)n1
InChIInChI=1S/C24H24F3N5O/c1-30-11-16(21(28-30)12-6-7-12)24(33)32-14-4-3-5-19(32)22-15(10-14)23(31(2)29-22)13-8-17(25)20(27)18(26)9-13/h8-9,11-12,14,19H,3-7,10H2,1-2H3/t14-,19+/m0/s1
InChIKeyVYXXLGQUZRBVAO-IFXJQAMLSA-N
MW455.48 g/mol
LogP4.41
Rot. Bonds3

About (3-cyclopropyl-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

(3-cyclopropyl-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 146480477) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is (3-cyclopropyl-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(3-cyclopropyl-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 CID146480477
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name(3-cyclopropyl-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
SMILESCn1cc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C2CC2)n1
InChIInChI=1S/C24H24F3N5O/c1-30-11-16(21(28-30)12-6-7-12)24(33)32-14-4-3-5-19(32)22-15(10-14)23(31(2)29-22)13-8-17(25)20(27)18(26)9-13/h8-9,11-12,14,19H,3-7,10H2,1-2H3/t14-,19+/m0/s1
InChIKeyVYXXLGQUZRBVAO-IFXJQAMLSA-N
XLogP4.41
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.41
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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Related Compounds

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CID 140268020
US11597728, Example 330
CID 168058651
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CID 118282356

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-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 (3-cyclopropyl-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 146480477) is (3-cyclopropyl-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 (3-cyclopropyl-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 (3-cyclopropyl-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 Cn1cc(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)c(C2CC2)n1.
What is the InChIKey of (3-cyclopropyl-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 VYXXLGQUZRBVAO-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-30-11-16(21(28-30)12-6-7-12)24(33)32-14-4-3-5-19(32)22-15(10-14)23(31(2)29-22)13-8-17(25)20(27)18(26)9-13/h8-9,11-12,14,19H,3-7,10H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (3-cyclopropyl-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?
(3-cyclopropyl-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 455.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-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 146480477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).