1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

C29H32F2N6O5S — CID 135357012

IUPAC1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C29H32F2N6O5S/c1-18-27(21-8-9-23(41-3)24(15-21)42-29(30)31)28-33-26(36-12-10-35(11-13-36)19(2)38)16-25(37(28)34-18)32-17-20-6-5-7-22(14-20)43(4,39)40/h5-9,14-16,29,32H,10-13,17H2,1-4H3
InChIKeyDIQSKLSMJSDFOV-UHFFFAOYSA-N
MW614.68 g/mol
LogP4.00
Rot. Bonds9

About 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135357012) has the molecular formula C29H32F2N6O5S and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135357012
Molecular FormulaC29H32F2N6O5S
Molecular Weight614.68 g/mol
Exact Mass614.21
IUPAC Name1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C29H32F2N6O5S/c1-18-27(21-8-9-23(41-3)24(15-21)42-29(30)31)28-33-26(36-12-10-35(11-13-36)19(2)38)16-25(37(28)34-18)32-17-20-6-5-7-22(14-20)43(4,39)40/h5-9,14-16,29,32H,10-13,17H2,1-4H3
InChIKeyDIQSKLSMJSDFOV-UHFFFAOYSA-N
XLogP4.00
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135357012) is 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F.
What is the InChIKey of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is DIQSKLSMJSDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O5S/c1-18-27(21-8-9-23(41-3)24(15-21)42-29(30)31)28-33-26(36-12-10-35(11-13-36)19(2)38)16-25(37(28)34-18)32-17-20-6-5-7-22(14-20)43(4,39)40/h5-9,14-16,29,32H,10-13,17H2,1-4H3.
What are the key properties of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 614.68 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135357012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).