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

C29H31Cl2FN4O4S — CID 138471154

IUPAC4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)20-8-7-18(12-23(20)32)36-14-17-11-19(36)13-25(17)40-15-24-27(28(35-34-24)16-5-6-16)26-21(30)3-2-4-22(26)31/h2-4,7-8,12,16-17,19,25H,5-6,9-11,13-15H2,1H3,(H,33,37)(H,34,35)/t17-,19-,25+/m0/s1
InChIKeyFRICBGCOMKBGSB-FXJWSJNKSA-N
MW621.56 g/mol
LogP5.36
Rot. Bonds10

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

4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide (PubChem CID 138471154) has the molecular formula C29H31Cl2FN4O4S and a molecular weight of 621.56 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide
PubChem CID138471154
Molecular FormulaC29H31Cl2FN4O4S
Molecular Weight621.56 g/mol
Exact Mass620.14
IUPAC Name4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F
InChIInChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)20-8-7-18(12-23(20)32)36-14-17-11-19(36)13-25(17)40-15-24-27(28(35-34-24)16-5-6-16)26-21(30)3-2-4-22(26)31/h2-4,7-8,12,16-17,19,25H,5-6,9-11,13-15H2,1H3,(H,33,37)(H,34,35)/t17-,19-,25+/m0/s1
InChIKeyFRICBGCOMKBGSB-FXJWSJNKSA-N
XLogP5.36
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide (CID 138471154) is 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide is CS(=O)(=O)CCNC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2[nH]nc(C3CC3)c2-c2c(Cl)cccc2Cl)cc1F.
What is the InChIKey of 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is FRICBGCOMKBGSB-FXJWSJNKSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)20-8-7-18(12-23(20)32)36-14-17-11-19(36)13-25(17)40-15-24-27(28(35-34-24)16-5-6-16)26-21(30)3-2-4-22(26)31/h2-4,7-8,12,16-17,19,25H,5-6,9-11,13-15H2,1H3,(H,33,37)(H,34,35)/t17-,19-,25+/m0/s1.
What are the key properties of 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 621.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,5R)-5-[[3-cyclopropyl-4-(2,6-dichlorophenyl)-1H-pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 138471154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).