(6-methoxypyrazolo[1,5-a]pyridin-3-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

C25H22F3N5O2 — CID 146455278

IUPAC(6-methoxypyrazolo[1,5-a]pyridin-3-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
SMILESCOc1ccc2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cnn2c1
InChIInChI=1S/C25H22F3N5O2/c1-31-24(13-8-18(26)22(28)19(27)9-13)16-10-14-4-3-5-21(23(16)30-31)33(14)25(34)17-11-29-32-12-15(35-2)6-7-20(17)32/h6-9,11-12,14,21H,3-5,10H2,1-2H3/t14-,21+/m1/s1
InChIKeyHHLUQRDNNRCZML-SZNDQCEHSA-N
MW481.48 g/mol
LogP4.45
Rot. Bonds3

About (6-methoxypyrazolo[1,5-a]pyridin-3-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

(6-methoxypyrazolo[1,5-a]pyridin-3-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 (PubChem CID 146455278) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is (6-methoxypyrazolo[1,5-a]pyridin-3-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.

Molecular Properties

Compound Name(6-methoxypyrazolo[1,5-a]pyridin-3-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
PubChem CID146455278
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name(6-methoxypyrazolo[1,5-a]pyridin-3-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
SMILESCOc1ccc2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cnn2c1
InChIInChI=1S/C25H22F3N5O2/c1-31-24(13-8-18(26)22(28)19(27)9-13)16-10-14-4-3-5-21(23(16)30-31)33(14)25(34)17-11-29-32-12-15(35-2)6-7-20(17)32/h6-9,11-12,14,21H,3-5,10H2,1-2H3/t14-,21+/m1/s1
InChIKeyHHLUQRDNNRCZML-SZNDQCEHSA-N
XLogP4.45
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of (6-methoxypyrazolo[1,5-a]pyridin-3-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?
The IUPAC name of (6-methoxypyrazolo[1,5-a]pyridin-3-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 146455278) is (6-methoxypyrazolo[1,5-a]pyridin-3-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.
What is the SMILES notation for (6-methoxypyrazolo[1,5-a]pyridin-3-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?
The canonical SMILES for (6-methoxypyrazolo[1,5-a]pyridin-3-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 is COc1ccc2c(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)c(F)c(F)c5)c3C4)cnn2c1.
What is the InChIKey of (6-methoxypyrazolo[1,5-a]pyridin-3-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?
The InChIKey is HHLUQRDNNRCZML-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-31-24(13-8-18(26)22(28)19(27)9-13)16-10-14-4-3-5-21(23(16)30-31)33(14)25(34)17-11-29-32-12-15(35-2)6-7-20(17)32/h6-9,11-12,14,21H,3-5,10H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of (6-methoxypyrazolo[1,5-a]pyridin-3-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?
(6-methoxypyrazolo[1,5-a]pyridin-3-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 has a molecular weight of 481.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxypyrazolo[1,5-a]pyridin-3-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 is sourced from PubChem (CID 146455278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).