acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate

C85H113ClF10N20O11 — CID 157345050

About acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate

acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate (PubChem CID 157345050) has the molecular formula C85H113ClF10N20O11 and a molecular weight of 1816.40 g/mol. Its IUPAC name is acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 Name: acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
• PubChem CID: 157345050
• Molecular Formula: C85H113ClF10N20O11
• Molecular Weight: 1816.40 g/mol
• Exact Mass: 1814.84
• IUPAC Name: acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate
• SMILES: CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1.CC(=O)Cl.CC(C)(C)OC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1.CC(C)(C)OC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)n1.CCOC(=O)c1ccn(-c2nc(CCC(=O)OC(C)(C)C)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C23H31F2N5O4.C21H28F3N5O2.C21H29F2N5O3.C18H22F3N5O.C2H3ClO/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;1-20(2,3)31-18(30)5-4-15-12-17(25-14-6-9-21(23,24)10-7-14)27-19(26-15)29-11-8-16(13-22)28-29;1-20(2,3)31-18(30)5-4-15-12-17(24-14-6-9-21(22,23)10-7-14)26-19(25-15)28-11-8-16(13-29)27-28;1-12(27)2-3-14-10-16(22-13-4-7-18(20,21)8-5-13)24-17(23-14)26-9-6-15(11-19)25-26;1-2(3)4/h10,13-15H,5-9,11-12H2,1-4H3,(H,26,27,28);8,11-12,14H,4-7,9-10,13H2,1-3H3,(H,25,26,27);8,11-12,14,29H,4-7,9-10,13H2,1-3H3,(H,24,25,26);6,9-10,13H,2-5,7-8,11H2,1H3,(H,22,23,24);1H3
• InChIKey: BGVYQCICABAUPR-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 382.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.40
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate (CID 157345050) is acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate is CC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1.CC(=O)Cl.CC(C)(C)OC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1.CC(C)(C)OC(=O)CCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)n1.CCOC(=O)c1ccn(-c2nc(CCC(=O)OC(C)(C)C)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 BGVYQCICABAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4.C21H28F3N5O2.C21H29F2N5O3.C18H22F3N5O.C2H3ClO/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;1-20(2,3)31-18(30)5-4-15-12-17(25-14-6-9-21(23,24)10-7-14)27-19(26-15)29-11-8-16(13-22)28-29;1-20(2,3)31-18(30)5-4-15-12-17(24-14-6-9-21(22,23)10-7-14)26-19(25-15)28-11-8-16(13-29)27-28;1-12(27)2-3-14-10-16(22-13-4-7-18(20,21)8-5-13)24-17(23-14)26-9-6-15(11-19)25-26;1-2(3)4/h10,13-15H,5-9,11-12H2,1-4H3,(H,26,27,28);8,11-12,14H,4-7,9-10,13H2,1-3H3,(H,25,26,27);8,11-12,14,29H,4-7,9-10,13H2,1-3H3,(H,24,25,26);6,9-10,13H,2-5,7-8,11H2,1H3,(H,22,23,24);1H3.

What are the key properties of acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]pyrazole-3-carboxylate?

acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 1816.40 g/mol, XLogP of 16.33, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;tert-butyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]propanoate;4-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]butan-2-one;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 157345050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).