(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

C23H23F2N5O — CID 146455206

IUPAC(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
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnn(C)c1C1CC1
InChIInChI=1S/C23H23F2N5O/c1-28-21(12-3-4-12)18(11-26-28)23(31)30-16-5-6-19(30)20-17(10-16)22(29(2)27-20)13-7-14(24)9-15(25)8-13/h7-9,11-12,16,19H,3-6,10H2,1-2H3/t16-,19+/m1/s1
InChIKeySAAWQIULIAGEHF-APWZRJJASA-N
MW423.47 g/mol
LogP3.88
Rot. Bonds3

About (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

(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 (PubChem CID 146455206) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146455206
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(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
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnn(C)c1C1CC1
InChIInChI=1S/C23H23F2N5O/c1-28-21(12-3-4-12)18(11-26-28)23(31)30-16-5-6-19(30)20-17(10-16)22(29(2)27-20)13-7-14(24)9-15(25)8-13/h7-9,11-12,16,19H,3-6,10H2,1-2H3/t16-,19+/m1/s1
InChIKeySAAWQIULIAGEHF-APWZRJJASA-N
XLogP3.88
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CC[C@@H]2N1C(=O)c1cnn(C)c1C1CC1.
What is the InChIKey of (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?
The InChIKey is SAAWQIULIAGEHF-APWZRJJASA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-28-21(12-3-4-12)18(11-26-28)23(31)30-16-5-6-19(30)20-17(10-16)22(29(2)27-20)13-7-14(24)9-15(25)8-13/h7-9,11-12,16,19H,3-6,10H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.47 g/mol, XLogP of 3.88, 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)-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).