(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

C20H22FN7O2S — CID 163204261

IUPAC(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2S/c1-30-12-16(13-4-6-14(21)7-5-13)18(29)24-20-27-26-19(31-20)23-15-8-10-28(11-15)17-3-2-9-22-25-17/h2-7,9,15-16H,8,10-12H2,1H3,(H,23,26)(H,24,27,29)/t15-,16-/m1/s1
InChIKeyYHUZLYGUBDSMMB-HZPDHXFCSA-N
MW443.51 g/mol
LogP2.53
Rot. Bonds8

About (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 163204261) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID163204261
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2S/c1-30-12-16(13-4-6-14(21)7-5-13)18(29)24-20-27-26-19(31-20)23-15-8-10-28(11-15)17-3-2-9-22-25-17/h2-7,9,15-16H,8,10-12H2,1H3,(H,23,26)(H,24,27,29)/t15-,16-/m1/s1
InChIKeyYHUZLYGUBDSMMB-HZPDHXFCSA-N
XLogP2.53
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-3-methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 129161508
(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
CID 163204263
(2R)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542694
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554607
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(2R)-2-(3,5-dimethoxyphenyl)-2-ethoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161450
(2R)-2-(4-fluorophenyl)-2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161600
(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 156907830
(2R)-2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 129188069
(2R)-2-cyclobutyl-2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337554
2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
CID 177337533
2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (CID 163204261) is (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is COC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is YHUZLYGUBDSMMB-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-30-12-16(13-4-6-14(21)7-5-13)18(29)24-20-27-26-19(31-20)23-15-8-10-28(11-15)17-3-2-9-22-25-17/h2-7,9,15-16H,8,10-12H2,1H3,(H,23,26)(H,24,27,29)/t15-,16-/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 443.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 163204261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).