4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one

C21H21ClF3N7O2 — CID 166101932

IUPAC4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2c(F)cccc2OCCN2CCNC(=O)C2)n1
InChIInChI=1S/C21H21ClF3N7O2/c22-17-9-15(28-21(26)29-17)19-12(10-32(30-19)20(24)25)8-13-14(23)2-1-3-16(13)34-7-6-31-5-4-27-18(33)11-31/h1-3,9-10,20H,4-8,11H2,(H,27,33)(H2,26,28,29)
InChIKeyWVZPPBSVLJGXJW-UHFFFAOYSA-N
MW495.89 g/mol
LogP2.51
Rot. Bonds8

About 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one

4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one (PubChem CID 166101932) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one
PubChem CID166101932
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2c(F)cccc2OCCN2CCNC(=O)C2)n1
InChIInChI=1S/C21H21ClF3N7O2/c22-17-9-15(28-21(26)29-17)19-12(10-32(30-19)20(24)25)8-13-14(23)2-1-3-16(13)34-7-6-31-5-4-27-18(33)11-31/h1-3,9-10,20H,4-8,11H2,(H,27,33)(H2,26,28,29)
InChIKeyWVZPPBSVLJGXJW-UHFFFAOYSA-N
XLogP2.51
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one (CID 166101932) is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2c(F)cccc2OCCN2CCNC(=O)C2)n1.
What is the InChIKey of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one?
The InChIKey is WVZPPBSVLJGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c22-17-9-15(28-21(26)29-17)19-12(10-32(30-19)20(24)25)8-13-14(23)2-1-3-16(13)34-7-6-31-5-4-27-18(33)11-31/h1-3,9-10,20H,4-8,11H2,(H,27,33)(H2,26,28,29).
What are the key properties of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one?
4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one has a molecular weight of 495.89 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-3-fluorophenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 166101932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).