4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide

C31H31Cl2FN4O6S — CID 138485855

IUPAC4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C31H31Cl2FN4O6S/c32-24-2-1-3-25(33)29(24)38-27(23(15-35-38)17-4-5-17)16-44-28-14-19-12-22(28)31(40)37(19)18-6-7-21(26(34)13-18)30(39)36-45(41,42)20-8-10-43-11-9-20/h1-3,6-7,13,15,17,19-20,22,28H,4-5,8-12,14,16H2,(H,36,39)/t19-,22+,28+/m0/s1
InChIKeyFJOZQNJETAAMSE-NSLQWWKHSA-N
MW677.58 g/mol
LogP5.14
Rot. Bonds9

About 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide

4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 138485855) has the molecular formula C31H31Cl2FN4O6S and a molecular weight of 677.58 g/mol. Its IUPAC name is 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
PubChem CID138485855
Molecular FormulaC31H31Cl2FN4O6S
Molecular Weight677.58 g/mol
Exact Mass676.13
IUPAC Name4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C31H31Cl2FN4O6S/c32-24-2-1-3-25(33)29(24)38-27(23(15-35-38)17-4-5-17)16-44-28-14-19-12-22(28)31(40)37(19)18-6-7-21(26(34)13-18)30(39)36-45(41,42)20-8-10-43-11-9-20/h1-3,6-7,13,15,17,19-20,22,28H,4-5,8-12,14,16H2,(H,36,39)/t19-,22+,28+/m0/s1
InChIKeyFJOZQNJETAAMSE-NSLQWWKHSA-N
XLogP5.14
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The IUPAC name of 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (CID 138485855) is 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.
What is the SMILES notation for 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The canonical SMILES for 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is O=C(NS(=O)(=O)C1CCOCC1)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.
What is the InChIKey of 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The InChIKey is FJOZQNJETAAMSE-NSLQWWKHSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O6S/c32-24-2-1-3-25(33)29(24)38-27(23(15-35-38)17-4-5-17)16-44-28-14-19-12-22(28)31(40)37(19)18-6-7-21(26(34)13-18)30(39)36-45(41,42)20-8-10-43-11-9-20/h1-3,6-7,13,15,17,19-20,22,28H,4-5,8-12,14,16H2,(H,36,39)/t19-,22+,28+/m0/s1.
What are the key properties of 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide has a molecular weight of 677.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 138485855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).