ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate

C23H31F2N5O4 — CID 157345053

IUPACethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(CCC(=O)OC(C)(C)C)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C23H31F2N5O4/c1-5-33-20(32)17-10-13-30(29-17)21-27-16(6-7-19(31)34-22(2,3)4)14-18(28-21)26-15-8-11-23(24,25)12-9-15/h10,13-15H,5-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyFONRGFVJUYEOSZ-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.10
Rot. Bonds8

About ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate

ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 157345053) has the molecular formula C23H31F2N5O4 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
PubChem CID157345053
Molecular FormulaC23H31F2N5O4
Molecular Weight479.53 g/mol
Exact Mass479.23
IUPAC Nameethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(CCC(=O)OC(C)(C)C)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C23H31F2N5O4/c1-5-33-20(32)17-10-13-30(29-17)21-27-16(6-7-19(31)34-22(2,3)4)14-18(28-21)26-15-8-11-23(24,25)12-9-15/h10,13-15H,5-9,11-12H2,1-4H3,(H,26,27,28)
InChIKeyFONRGFVJUYEOSZ-UHFFFAOYSA-N
XLogP4.10
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 139300285
[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl] 2-hydroxyacetate
CID 139300232
ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
CID 139300131
N-(4,4-difluorocyclohexyl)-2-(3-ethoxypyrazol-1-yl)-6-methylpyrimidin-4-amine
CID 139300508
N-(4,4-difluorocyclohexyl)-6-methoxy-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139319894
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
CID 139300213
ethyl (2R)-8-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-10-carboxylate
CID 146644379
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol
CID 158882051
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
sodium;6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-(1-methylsulfonylethyl)pyrimidin-4-amine;methanesulfinate
CID 157292786
ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate
CID 155613366
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate (CID 157345053) is ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(CCC(=O)OC(C)(C)C)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate?
The InChIKey is FONRGFVJUYEOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4/c1-5-33-20(32)17-10-13-30(29-17)21-27-16(6-7-19(31)34-22(2,3)4)14-18(28-21)26-15-8-11-23(24,25)12-9-15/h10,13-15H,5-9,11-12H2,1-4H3,(H,26,27,28).
What are the key properties of ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate?
ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 157345053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).