tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate

C35H34F5N7O5 — CID 123631639

About tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate

tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate (PubChem CID 123631639) has the molecular formula C35H34F5N7O5 and a molecular weight of 727.69 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate
• PubChem CID: 123631639
• Molecular Formula: C35H34F5N7O5
• Molecular Weight: 727.69 g/mol
• Exact Mass: 727.25
• IUPAC Name: tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(=O)N(c2nccc(C#N)n2)C(C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2F)C1
• InChI: InChI=1S/C35H34F5N7O5/c1-34(2,3)52-33(51)45-18-27(47(28(48)19-45)32-42-13-10-23(17-41)44-32)31(50)46(24-15-20(36)14-21(37)16-24)29(25-6-4-5-7-26(25)38)30(49)43-22-8-11-35(39,40)12-9-22/h4-7,10,13-16,22,27,29H,8-9,11-12,18-19H2,1-3H3,(H,43,49)
• InChIKey: BVWCVOHSGWQPFO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 148.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate (CID 123631639) is tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2nccc(C#N)n2)C(C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CCC(F)(F)CC2)c2ccccc2F)C1.

What is the InChIKey of tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The InChIKey is BVWCVOHSGWQPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F5N7O5/c1-34(2,3)52-33(51)45-18-27(47(28(48)19-45)32-42-13-10-23(17-41)44-32)31(50)46(24-15-20(36)14-21(37)16-24)29(25-6-4-5-7-26(25)38)30(49)43-22-8-11-35(39,40)12-9-22/h4-7,10,13-16,22,27,29H,8-9,11-12,18-19H2,1-3H3,(H,43,49).

What are the key properties of tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate has a molecular weight of 727.69 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-cyanopyrimidin-2-yl)-3-[[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 123631639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).