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

C29H31Cl2FN4O4S — CID 138471157

IUPAC4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F
InChIInChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)21-8-7-19(12-25(21)32)35-15-17-11-20(35)13-27(17)40-16-26-22(14-34-36(26)18-5-6-18)28-23(30)3-2-4-24(28)31/h2-4,7-8,12,14,17-18,20,27H,5-6,9-11,13,15-16H2,1H3,(H,33,37)/t17-,20-,27+/m0/s1
InChIKeyFNHMHUMPYJNYFT-QXFFETOOSA-N
MW621.56 g/mol
LogP5.29
Rot. Bonds10

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

4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide (PubChem CID 138471157) has the molecular formula C29H31Cl2FN4O4S and a molecular weight of 621.56 g/mol. Its IUPAC name is 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide
PubChem CID138471157
Molecular FormulaC29H31Cl2FN4O4S
Molecular Weight621.56 g/mol
Exact Mass620.14
IUPAC Name4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F
InChIInChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)21-8-7-19(12-25(21)32)35-15-17-11-20(35)13-27(17)40-16-26-22(14-34-36(26)18-5-6-18)28-23(30)3-2-4-24(28)31/h2-4,7-8,12,14,17-18,20,27H,5-6,9-11,13,15-16H2,1H3,(H,33,37)/t17-,20-,27+/m0/s1
InChIKeyFNHMHUMPYJNYFT-QXFFETOOSA-N
XLogP5.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide (CID 138471157) is 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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]3OCc2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)cc1F.
What is the InChIKey of 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is FNHMHUMPYJNYFT-QXFFETOOSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4S/c1-41(38,39)10-9-33-29(37)21-8-7-19(12-25(21)32)35-15-17-11-20(35)13-27(17)40-16-26-22(14-34-36(26)18-5-6-18)28-23(30)3-2-4-24(28)31/h2-4,7-8,12,14,17-18,20,27H,5-6,9-11,13,15-16H2,1H3,(H,33,37)/t17-,20-,27+/m0/s1.
What are the key properties of 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide?
4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)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 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S,5R)-5-[[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 138471157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).