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

C32H35Cl2FN4O5S — CID 138471124

IUPAC4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1
InChIInChI=1S/C32H35Cl2FN4O5S/c1-17-25-13-22(39(17)21-4-5-24(28(35)14-21)32(40)38-45(41,42)23-6-8-43-9-7-23)15-30(25)44-16-20-12-29(37-36-20)31-26(33)10-19(11-27(31)34)18-2-3-18/h4-5,10-12,14,17-18,22-23,25,30H,2-3,6-9,13,15-16H2,1H3,(H,36,37)(H,38,40)/t17-,22+,25+,30-/m1/s1
InChIKeyFRABSABTBWEBLF-IFHGKHPUSA-N
MW677.63 g/mol
LogP6.21
Rot. Bonds9

About 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 138471124) has the molecular formula C32H35Cl2FN4O5S and a molecular weight of 677.63 g/mol. Its IUPAC name is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
PubChem CID138471124
Molecular FormulaC32H35Cl2FN4O5S
Molecular Weight677.63 g/mol
Exact Mass676.17
IUPAC Name4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1
InChIInChI=1S/C32H35Cl2FN4O5S/c1-17-25-13-22(39(17)21-4-5-24(28(35)14-21)32(40)38-45(41,42)23-6-8-43-9-7-23)15-30(25)44-16-20-12-29(37-36-20)31-26(33)10-19(11-27(31)34)18-2-3-18/h4-5,10-12,14,17-18,22-23,25,30H,2-3,6-9,13,15-16H2,1H3,(H,36,37)(H,38,40)/t17-,22+,25+,30-/m1/s1
InChIKeyFRABSABTBWEBLF-IFHGKHPUSA-N
XLogP6.21
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (CID 138471124) is 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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]2OCc2cc(-c3c(Cl)cc(C4CC4)cc3Cl)n[nH]2)N1c1ccc(C(=O)NS(=O)(=O)C2CCOCC2)c(F)c1.
What is the InChIKey of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-pyrazol-5-yl]methoxy]-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The InChIKey is FRABSABTBWEBLF-IFHGKHPUSA-N. The full InChI is InChI=1S/C32H35Cl2FN4O5S/c1-17-25-13-22(39(17)21-4-5-24(28(35)14-21)32(40)38-45(41,42)23-6-8-43-9-7-23)15-30(25)44-16-20-12-29(37-36-20)31-26(33)10-19(11-27(31)34)18-2-3-18/h4-5,10-12,14,17-18,22-23,25,30H,2-3,6-9,13,15-16H2,1H3,(H,36,37)(H,38,40)/t17-,22+,25+,30-/m1/s1.
What are the key properties of 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S,5R)-5-[[3-(2,6-dichloro-4-cyclopropylphenyl)-1H-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 138471124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).