4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C30H27ClF2N6O3 — CID 169319129

IUPAC4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C30H27ClF2N6O3/c1-37-13-19-9-18(37)14-38(19)25-7-8-35-28(21(25)12-34)39-15-22(26-23(32)10-20(42-2)11-24(26)33)27(30(39)41)36-29(40)16-3-5-17(31)6-4-16/h3-8,10-11,18-19,22,27H,9,13-15H2,1-2H3,(H,36,40)/t18-,19-,22-,27-/m0/s1
InChIKeyAFIZLAOAPYGEIJ-NFHWZJRKSA-N
MW593.03 g/mol
LogP3.72
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319129) has the molecular formula C30H27ClF2N6O3 and a molecular weight of 593.03 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319129
Molecular FormulaC30H27ClF2N6O3
Molecular Weight593.03 g/mol
Exact Mass592.18
IUPAC Name4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C30H27ClF2N6O3/c1-37-13-19-9-18(37)14-38(19)25-7-8-35-28(21(25)12-34)39-15-22(26-23(32)10-20(42-2)11-24(26)33)27(30(39)41)36-29(40)16-3-5-17(31)6-4-16/h3-8,10-11,18-19,22,27H,9,13-15H2,1-2H3,(H,36,40)/t18-,19-,22-,27-/m0/s1
InChIKeyAFIZLAOAPYGEIJ-NFHWZJRKSA-N
XLogP3.72
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.03
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

4-chloro-N-[(3S,4R)-1-[3-cyano-4-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169490331
4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 162437511
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319017
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319061
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319068
4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 162437751
4-chloro-N-[(3S,4R)-1-(4-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319048
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319135
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933824
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(difluoromethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319206
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319266
4-chloro-N-[(3S,4R)-1-[1-(2,2-difluoroethyl)-6-oxopyrimidin-5-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319129) is 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H]5C[C@H]4CN5C)c3C#N)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is AFIZLAOAPYGEIJ-NFHWZJRKSA-N. The full InChI is InChI=1S/C30H27ClF2N6O3/c1-37-13-19-9-18(37)14-38(19)25-7-8-35-28(21(25)12-34)39-15-22(26-23(32)10-20(42-2)11-24(26)33)27(30(39)41)36-29(40)16-3-5-17(31)6-4-16/h3-8,10-11,18-19,22,27H,9,13-15H2,1-2H3,(H,36,40)/t18-,19-,22-,27-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 593.03 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).