ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate

C32H28ClF4N7O5 — CID 71657456

IUPACethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CC(=O)N(c2nccc(C#N)n2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIInChI=1S/C32H28ClF4N7O5/c1-2-49-27(46)17-42-15-25(44(26(45)16-42)31-39-8-7-20(14-38)41-31)30(48)43(22-10-18(34)9-19(35)11-22)28(23-5-3-4-6-24(23)33)29(47)40-21-12-32(36,37)13-21/h3-11,21,25,28H,2,12-13,15-17H2,1H3,(H,40,47)/t25-,28-/m0/s1
InChIKeyMUOQDHFXEFPFLC-LSYYVWMOSA-N
MW702.07 g/mol
LogP3.55
Rot. Bonds10

About ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate

ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate (PubChem CID 71657456) has the molecular formula C32H28ClF4N7O5 and a molecular weight of 702.07 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate
PubChem CID71657456
Molecular FormulaC32H28ClF4N7O5
Molecular Weight702.07 g/mol
Exact Mass701.18
IUPAC Nameethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CC(=O)N(c2nccc(C#N)n2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIInChI=1S/C32H28ClF4N7O5/c1-2-49-27(46)17-42-15-25(44(26(45)16-42)31-39-8-7-20(14-38)41-31)30(48)43(22-10-18(34)9-19(35)11-22)28(23-5-3-4-6-24(23)33)29(47)40-21-12-32(36,37)13-21/h3-11,21,25,28H,2,12-13,15-17H2,1H3,(H,40,47)/t25-,28-/m0/s1
InChIKeyMUOQDHFXEFPFLC-LSYYVWMOSA-N
XLogP3.55
TPSA148.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.07
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate (CID 71657456) is ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate is CCOC(=O)CN1CC(=O)N(c2nccc(C#N)n2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate?
The InChIKey is MUOQDHFXEFPFLC-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H28ClF4N7O5/c1-2-49-27(46)17-42-15-25(44(26(45)16-42)31-39-8-7-20(14-38)41-31)30(48)43(22-10-18(34)9-19(35)11-22)28(23-5-3-4-6-24(23)33)29(47)40-21-12-32(36,37)13-21/h3-11,21,25,28H,2,12-13,15-17H2,1H3,(H,40,47)/t25-,28-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate?
ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate has a molecular weight of 702.07 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 71657456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).