[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H25F3N6O2 — CID 90412002

IUPAC[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1cccc(-c2c(C)cnn2C)c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31)/t14-,16-,17+/m1/s1
InChIKeyFQGVMFCTXQTZLC-OIISXLGYSA-N
MW486.50 g/mol
LogP4.07
Rot. Bonds5

About [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412002) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90412002
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1cccc(-c2c(C)cnn2C)c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31)/t14-,16-,17+/m1/s1
InChIKeyFQGVMFCTXQTZLC-OIISXLGYSA-N
XLogP4.07
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412002) is [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1cccc(-c2c(C)cnn2C)c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is FQGVMFCTXQTZLC-OIISXLGYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-13-10-30-32(2)22(13)15-5-4-6-18(35-3)21(15)23(34)33-14-7-8-17(33)16(9-14)31-20-12-28-19(11-29-20)24(25,26)27/h4-6,10-12,14,16-17H,7-9H2,1-3H3,(H,29,31)/t14-,16-,17+/m1/s1.
What are the key properties of [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 486.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dimethylpyrazol-5-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).