ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C26H27F2N7O2 — CID 134440548

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C26H27F2N7O2/c1-5-37-26(36)23-15(3)32-35(16(23)4)22-11-21(29-13-30-22)31-25-14(2)24(33-34(25)12-17-6-7-17)19-9-8-18(27)10-20(19)28/h8-11,13,17H,5-7,12H2,1-4H3,(H,29,30,31)
InChIKeyWJAWQNCVSFPVPH-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.06
Rot. Bonds8

About ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440548) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440548
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C26H27F2N7O2/c1-5-37-26(36)23-15(3)32-35(16(23)4)22-11-21(29-13-30-22)31-25-14(2)24(33-34(25)12-17-6-7-17)19-9-8-18(27)10-20(19)28/h8-11,13,17H,5-7,12H2,1-4H3,(H,29,30,31)
InChIKeyWJAWQNCVSFPVPH-UHFFFAOYSA-N
XLogP5.06
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440548) is ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4F)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is WJAWQNCVSFPVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-5-37-26(36)23-15(3)32-35(16(23)4)22-11-21(29-13-30-22)31-25-14(2)24(33-34(25)12-17-6-7-17)19-9-8-18(27)10-20(19)28/h8-11,13,17H,5-7,12H2,1-4H3,(H,29,30,31).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1-(cyclopropylmethyl)-3-(2,4-difluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).