5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide

C32H27ClF2N6O5 — CID 146191149

IUPAC5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
SMILESN#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cc(C(N)=O)cc(C(N)=O)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C32H27ClF2N6O5/c33-24-7-2-1-6-23(24)27(30(45)39-20-14-32(34,35)15-20)41(22-12-18(28(37)43)11-19(13-22)29(38)44)31(46)25-8-9-26(42)40(25)21-5-3-4-17(10-21)16-36/h1-7,10-13,20,25,27H,8-9,14-15H2,(H2,37,43)(H2,38,44)(H,39,45)/t25-,27?/m0/s1
InChIKeyRHNFWWOMWGDHQE-PVCWFJFTSA-N
MW649.05 g/mol
LogP3.59
Rot. Bonds9

About 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide

5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide (PubChem CID 146191149) has the molecular formula C32H27ClF2N6O5 and a molecular weight of 649.05 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
PubChem CID146191149
Molecular FormulaC32H27ClF2N6O5
Molecular Weight649.05 g/mol
Exact Mass648.17
IUPAC Name5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
SMILESN#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cc(C(N)=O)cc(C(N)=O)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C32H27ClF2N6O5/c33-24-7-2-1-6-23(24)27(30(45)39-20-14-32(34,35)15-20)41(22-12-18(28(37)43)11-19(13-22)29(38)44)31(46)25-8-9-26(42)40(25)21-5-3-4-17(10-21)16-36/h1-7,10-13,20,25,27H,8-9,14-15H2,(H2,37,43)(H2,38,44)(H,39,45)/t25-,27?/m0/s1
InChIKeyRHNFWWOMWGDHQE-PVCWFJFTSA-N
XLogP3.59
TPSA179.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.05
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

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CID 126622589
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CID 168276480
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CID 176157702
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CID 178183440
CID 178183440

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide (CID 146191149) is 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide is N#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cc(C(N)=O)cc(C(N)=O)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is RHNFWWOMWGDHQE-PVCWFJFTSA-N. The full InChI is InChI=1S/C32H27ClF2N6O5/c33-24-7-2-1-6-23(24)27(30(45)39-20-14-32(34,35)15-20)41(22-12-18(28(37)43)11-19(13-22)29(38)44)31(46)25-8-9-26(42)40(25)21-5-3-4-17(10-21)16-36/h1-7,10-13,20,25,27H,8-9,14-15H2,(H2,37,43)(H2,38,44)(H,39,45)/t25-,27?/m0/s1.
What are the key properties of 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide?
5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 649.05 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-[(2S)-1-(3-cyanophenyl)-5-oxopyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 146191149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).