N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide

C24H20F4N4O3S — CID 122445664

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide
SMILESC[C@H](NC(=O)CS(=O)c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
InChIKeyDSBWSBQQGOKUGE-QJFJEURWSA-N
MW520.51 g/mol
LogP4.50
Rot. Bonds8

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide (PubChem CID 122445664) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide
PubChem CID122445664
Molecular FormulaC24H20F4N4O3S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide
SMILESC[C@H](NC(=O)CS(=O)c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
InChIKeyDSBWSBQQGOKUGE-QJFJEURWSA-N
XLogP4.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide (CID 122445664) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide is C[C@H](NC(=O)CS(=O)c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide?
The InChIKey is DSBWSBQQGOKUGE-QJFJEURWSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide has a molecular weight of 520.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfinylacetamide is sourced from PubChem (CID 122445664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).