2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide

C30H32F5N5O3S — CID 123177041

IUPAC2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESNC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H32F5N5O3S/c31-20-9-6-18(7-10-20)27(26-13-8-19(15-38-26)30(33,34)35)28(36)29(41)39-25-5-1-4-24(32)23(25)12-11-22-16-37-21-3-2-14-44(42,43)40(22)17-21/h1,4-10,13,15,21-22,27-28,37H,2-3,11-12,14,16-17,36H2,(H,39,41)
InChIKeyDICBASZKWFPPAM-UHFFFAOYSA-N
MW637.68 g/mol
LogP4.18
Rot. Bonds8

About 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide

2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 123177041) has the molecular formula C30H32F5N5O3S and a molecular weight of 637.68 g/mol. Its IUPAC name is 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID123177041
Molecular FormulaC30H32F5N5O3S
Molecular Weight637.68 g/mol
Exact Mass637.21
IUPAC Name2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESNC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H32F5N5O3S/c31-20-9-6-18(7-10-20)27(26-13-8-19(15-38-26)30(33,34)35)28(36)29(41)39-25-5-1-4-24(32)23(25)12-11-22-16-37-21-3-2-14-44(42,43)40(22)17-21/h1,4-10,13,15,21-22,27-28,37H,2-3,11-12,14,16-17,36H2,(H,39,41)
InChIKeyDICBASZKWFPPAM-UHFFFAOYSA-N
XLogP4.18
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.68
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide (CID 123177041) is 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide is NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is DICBASZKWFPPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N5O3S/c31-20-9-6-18(7-10-20)27(26-13-8-19(15-38-26)30(33,34)35)28(36)29(41)39-25-5-1-4-24(32)23(25)12-11-22-16-37-21-3-2-14-44(42,43)40(22)17-21/h1,4-10,13,15,21-22,27-28,37H,2-3,11-12,14,16-17,36H2,(H,39,41).
What are the key properties of 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 637.68 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 123177041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).