ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C27H28F3N7O2 — CID 134440867

IUPACethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C27H28F3N7O2/c1-5-39-26(38)23-16(3)34-37(17(23)4)22-12-21(31-14-32-22)33-25-15(2)24(35-36(25)13-18-6-7-18)19-8-10-20(11-9-19)27(28,29)30/h8-12,14,18H,5-7,13H2,1-4H3,(H,31,32,33)
InChIKeyCBFBWWPYOUQCQE-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.80
Rot. Bonds8

About ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440867) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440867
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Nameethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C27H28F3N7O2/c1-5-39-26(38)23-16(3)34-37(17(23)4)22-12-21(31-14-32-22)33-25-15(2)24(35-36(25)13-18-6-7-18)19-8-10-20(11-9-19)27(28,29)30/h8-12,14,18H,5-7,13H2,1-4H3,(H,31,32,33)
InChIKeyCBFBWWPYOUQCQE-UHFFFAOYSA-N
XLogP5.80
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-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)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440867) is ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CBFBWWPYOUQCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-5-39-26(38)23-16(3)34-37(17(23)4)22-12-21(31-14-32-22)33-25-15(2)24(35-36(25)13-18-6-7-18)19-8-10-20(11-9-19)27(28,29)30/h8-12,14,18H,5-7,13H2,1-4H3,(H,31,32,33).
What are the key properties of ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 539.56 g/mol, XLogP of 5.80, 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)-4-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).