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

C30H30ClF2N5O4 — CID 169319496

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)nc(N2C[C@@H]3C[C@H]2CN3C)c1
InChIInChI=1S/C30H30ClF2N5O4/c1-36-13-19-8-18(36)14-37(19)25-11-21(42-3)12-26(34-25)38-15-22(27-23(32)9-20(41-2)10-24(27)33)28(30(38)40)35-29(39)16-4-6-17(31)7-5-16/h4-7,9-12,18-19,22,28H,8,13-15H2,1-3H3,(H,35,39)/t18-,19-,22-,28-/m0/s1
InChIKeyGPBKJYIRSYBGJV-OJSRVICFSA-N
MW598.05 g/mol
LogP3.85
Rot. Bonds7

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319496) has the molecular formula C30H30ClF2N5O4 and a molecular weight of 598.05 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319496
Molecular FormulaC30H30ClF2N5O4
Molecular Weight598.05 g/mol
Exact Mass597.20
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)nc(N2C[C@@H]3C[C@H]2CN3C)c1
InChIInChI=1S/C30H30ClF2N5O4/c1-36-13-19-8-18(36)14-37(19)25-11-21(42-3)12-26(34-25)38-15-22(27-23(32)9-20(41-2)10-24(27)33)28(30(38)40)35-29(39)16-4-6-17(31)7-5-16/h4-7,9-12,18-19,22,28H,8,13-15H2,1-3H3,(H,35,39)/t18-,19-,22-,28-/m0/s1
InChIKeyGPBKJYIRSYBGJV-OJSRVICFSA-N
XLogP3.85
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.05
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319496) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)nc(N2C[C@@H]3C[C@H]2CN3C)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is GPBKJYIRSYBGJV-OJSRVICFSA-N. The full InChI is InChI=1S/C30H30ClF2N5O4/c1-36-13-19-8-18(36)14-37(19)25-11-21(42-3)12-26(34-25)38-15-22(27-23(32)9-20(41-2)10-24(27)33)28(30(38)40)35-29(39)16-4-6-17(31)7-5-16/h4-7,9-12,18-19,22,28H,8,13-15H2,1-3H3,(H,35,39)/t18-,19-,22-,28-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 598.05 g/mol, XLogP of 3.85, 7 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)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).