(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide

C30H33ClF5N5O3S — CID 126664483

About (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide

(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 126664483) has the molecular formula C30H33ClF5N5O3S and a molecular weight of 674.14 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide
• PubChem CID: 126664483
• Molecular Formula: C30H33ClF5N5O3S
• Molecular Weight: 674.14 g/mol
• Exact Mass: 673.19
• IUPAC Name: (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide
• SMILES: N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C30H33ClF5N5O3S/c31-23-9-6-17(12-25(23)33)27(18-11-19(14-38-13-18)30(34,35)36)28(37)29(42)40-26-5-1-4-24(32)22(26)8-7-21-15-39-20-3-2-10-45(43,44)41(21)16-20/h1,4-6,9,11-14,20-21,27-28,39,43-44H,2-3,7-8,10,15-16,37H2,(H,40,42)/t20?,21?,27-,28-/m0/s1
• InChIKey: IVKPDLOQTWMOJD-CWWNYQFUSA-N
• XLogP: 6.16
• TPSA: 123.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.14
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide?

The IUPAC name of (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide (CID 126664483) is (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide.

What is the SMILES notation for (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide?

The canonical SMILES for (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide is N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1.

What is the InChIKey of (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide?

The InChIKey is IVKPDLOQTWMOJD-CWWNYQFUSA-N. The full InChI is InChI=1S/C30H33ClF5N5O3S/c31-23-9-6-17(12-25(23)33)27(18-11-19(14-38-13-18)30(34,35)36)28(37)29(42)40-26-5-1-4-24(32)22(26)8-7-21-15-39-20-3-2-10-45(43,44)41(21)16-20/h1,4-6,9,11-14,20-21,27-28,39,43-44H,2-3,7-8,10,15-16,37H2,(H,40,42)/t20?,21?,27-,28-/m0/s1.

What are the key properties of (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide?

(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 674.14 g/mol, XLogP of 6.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 126664483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).