US10344025, Example 397

C24H22F4N8O3S — CID 118627356

IUPAC1-[2-fluoro-4-[5-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(S2)NC(=O)CC3=NC=CC(=C3)C4=CC(=CC=C4)OC(F)(F)F)F
InChIInChI=1S/C24H22F4N8O3S/c1-29-22(38)19-13-36(35-32-19)12-16(25)5-6-21-33-34-23(40-21)31-20(37)11-17-9-15(7-8-30-17)14-3-2-4-18(10-14)39-24(26,27)28/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,29,38)(H,31,34,37)
InChIKeyLUXHFCXGKBELNY-UHFFFAOYSA-N
MW578.50 g/mol
LogP3.30
Rot. Bonds11

About US10344025, Example 397

US10344025, Example 397 (PubChem CID 118627356) has the molecular formula C24H22F4N8O3S and a molecular weight of 578.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameUS10344025, Example 397
PubChem CID118627356
Molecular FormulaC24H22F4N8O3S
Molecular Weight578.50 g/mol
Exact Mass578.15
IUPAC Name1-[2-fluoro-4-[5-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(S2)NC(=O)CC3=NC=CC(=C3)C4=CC(=CC=C4)OC(F)(F)F)F
InChIInChI=1S/C24H22F4N8O3S/c1-29-22(38)19-13-36(35-32-19)12-16(25)5-6-21-33-34-23(40-21)31-20(37)11-17-9-15(7-8-30-17)14-3-2-4-18(10-14)39-24(26,27)28/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,29,38)(H,31,34,37)
InChIKeyLUXHFCXGKBELNY-UHFFFAOYSA-N
XLogP3.30
TPSA165.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity846

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

Telaglenastat
CID 71577426
US10344025, Example 255
CID 118627264
N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155549004
US10344025, Example 192
CID 118626789
US10344025, Example 157
CID 118640266
US10344025, Example 65
CID 118640428
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 32
CID 118646596
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide
CID 155528586
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162675257

Frequently Asked Questions

What is the IUPAC name of US10344025, Example 397?
The IUPAC name of US10344025, Example 397 (CID 118627356) is 1-[2-fluoro-4-[5-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for US10344025, Example 397?
The canonical SMILES for US10344025, Example 397 is CNC(=O)C1=CN(N=N1)CC(CCC2=NN=C(S2)NC(=O)CC3=NC=CC(=C3)C4=CC(=CC=C4)OC(F)(F)F)F.
What is the InChIKey of US10344025, Example 397?
The InChIKey is LUXHFCXGKBELNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O3S/c1-29-22(38)19-13-36(35-32-19)12-16(25)5-6-21-33-34-23(40-21)31-20(37)11-17-9-15(7-8-30-17)14-3-2-4-18(10-14)39-24(26,27)28/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,29,38)(H,31,34,37).
What are the key properties of US10344025, Example 397?
US10344025, Example 397 has a molecular weight of 578.50 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for US10344025, Example 397 is sourced from PubChem (CID 118627356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).