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

C32H35Cl2FN4O5S — CID 138485853

IUPAC4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1
InChIInChI=1S/C32H35Cl2FN4O5S/c1-18-24-13-21(38(18)20-7-8-23(28(35)14-20)32(40)37-45(41,42)22-9-11-43-12-10-22)15-30(24)44-17-29-25(19-5-6-19)16-36-39(29)31-26(33)3-2-4-27(31)34/h2-4,7-8,14,16,18-19,21-22,24,30H,5-6,9-13,15,17H2,1H3,(H,37,40)/t18-,21+,24+,30-/m1/s1
InChIKeyZXFWPUSTWAMCAH-ZQSSCQEJSA-N
MW677.63 g/mol
LogP6.01
Rot. Bonds9

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

4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 138485853) has the molecular formula C32H35Cl2FN4O5S and a molecular weight of 677.63 g/mol. Its IUPAC name is 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
PubChem CID138485853
Molecular FormulaC32H35Cl2FN4O5S
Molecular Weight677.63 g/mol
Exact Mass676.17
IUPAC Name4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1
InChIInChI=1S/C32H35Cl2FN4O5S/c1-18-24-13-21(38(18)20-7-8-23(28(35)14-20)32(40)37-45(41,42)22-9-11-43-12-10-22)15-30(24)44-17-29-25(19-5-6-19)16-36-39(29)31-26(33)3-2-4-27(31)34/h2-4,7-8,14,16,18-19,21-22,24,30H,5-6,9-13,15,17H2,1H3,(H,37,40)/t18-,21+,24+,30-/m1/s1
InChIKeyZXFWPUSTWAMCAH-ZQSSCQEJSA-N
XLogP6.01
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-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,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The IUPAC name of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (CID 138485853) is 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.
What is the SMILES notation for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The canonical SMILES for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is C[C@@H]1[C@@H]2C[C@@H](C[C@H]2OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1.
What is the InChIKey of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The InChIKey is ZXFWPUSTWAMCAH-ZQSSCQEJSA-N. The full InChI is InChI=1S/C32H35Cl2FN4O5S/c1-18-24-13-21(38(18)20-7-8-23(28(35)14-20)32(40)37-45(41,42)22-9-11-43-12-10-22)15-30(24)44-17-29-25(19-5-6-19)16-36-39(29)31-26(33)3-2-4-27(31)34/h2-4,7-8,14,16,18-19,21-22,24,30H,5-6,9-13,15,17H2,1H3,(H,37,40)/t18-,21+,24+,30-/m1/s1.
What are the key properties of 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide has a molecular weight of 677.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S,5R)-5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 138485853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).