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

C24H20F4N4O2S — CID 122445554

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
InChIKeyRUMXHHMRGDEVHZ-HNNXBMFYSA-N
MW504.51 g/mol
LogP5.49
Rot. Bonds8

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide (PubChem CID 122445554) has the molecular formula C24H20F4N4O2S and a molecular weight of 504.51 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]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
PubChem CID122445554
Molecular FormulaC24H20F4N4O2S
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
InChIKeyRUMXHHMRGDEVHZ-HNNXBMFYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.49
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]sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide (CID 122445554) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide.
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]sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide is C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(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]sulfanylacetamide?
The InChIKey is RUMXHHMRGDEVHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/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]sulfanylacetamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide has a molecular weight of 504.51 g/mol, XLogP of 5.49, 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]sulfanylacetamide is sourced from PubChem (CID 122445554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).