2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide

C29H33ClF4N6O3S — CID 138541076

IUPAC2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
SMILESCn1nc(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F
InChIInChI=1S/C29H33ClF4N6O3S/c1-39-25(29(32,33)34)14-24(38-39)26(17-7-9-18(30)10-8-17)27(35)28(41)37-23-6-2-5-22(31)21(23)12-11-20-15-36-19-4-3-13-44(42,43)40(20)16-19/h2,5-10,14,19-20,26-27,36H,3-4,11-13,15-16,35H2,1H3,(H,37,41)/t19-,20+,26?,27?/m1/s1
InChIKeyONBUCWZTWVLTPQ-OUUGIMOJSA-N
MW657.13 g/mol
LogP4.03
Rot. Bonds8

About 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide

2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide (PubChem CID 138541076) has the molecular formula C29H33ClF4N6O3S and a molecular weight of 657.13 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
PubChem CID138541076
Molecular FormulaC29H33ClF4N6O3S
Molecular Weight657.13 g/mol
Exact Mass656.20
IUPAC Name2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
SMILESCn1nc(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F
InChIInChI=1S/C29H33ClF4N6O3S/c1-39-25(29(32,33)34)14-24(38-39)26(17-7-9-18(30)10-8-17)27(35)28(41)37-23-6-2-5-22(31)21(23)12-11-20-15-36-19-4-3-13-44(42,43)40(20)16-19/h2,5-10,14,19-20,26-27,36H,3-4,11-13,15-16,35H2,1H3,(H,37,41)/t19-,20+,26?,27?/m1/s1
InChIKeyONBUCWZTWVLTPQ-OUUGIMOJSA-N
XLogP4.03
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.13
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide 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 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide (CID 138541076) is 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide is Cn1nc(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)cc1C(F)(F)F.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide?
The InChIKey is ONBUCWZTWVLTPQ-OUUGIMOJSA-N. The full InChI is InChI=1S/C29H33ClF4N6O3S/c1-39-25(29(32,33)34)14-24(38-39)26(17-7-9-18(30)10-8-17)27(35)28(41)37-23-6-2-5-22(31)21(23)12-11-20-15-36-19-4-3-13-44(42,43)40(20)16-19/h2,5-10,14,19-20,26-27,36H,3-4,11-13,15-16,35H2,1H3,(H,37,41)/t19-,20+,26?,27?/m1/s1.
What are the key properties of 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide?
2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide has a molecular weight of 657.13 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 138541076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).