(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide

C20H22FN7O2S — CID 163204263

IUPAC(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
SMILESCOC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(F)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C20H22FN7O2S/c1-30-12-15(13-5-3-2-4-6-13)18(29)23-20-27-26-19(31-20)22-14-9-10-28(11-14)17-8-7-16(21)24-25-17/h2-8,14-15H,9-12H2,1H3,(H,22,26)(H,23,27,29)/t14-,15-/m1/s1
InChIKeyNXWREXPHMLTNIZ-HUUCEWRRSA-N
MW443.51 g/mol
LogP2.53
Rot. Bonds8

About (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide

(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide (PubChem CID 163204263) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
PubChem CID163204263
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
SMILESCOC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(F)nn3)C2)s1)c1ccccc1
InChIInChI=1S/C20H22FN7O2S/c1-30-12-15(13-5-3-2-4-6-13)18(29)23-20-27-26-19(31-20)22-14-9-10-28(11-14)17-8-7-16(21)24-25-17/h2-8,14-15H,9-12H2,1H3,(H,22,26)(H,23,27,29)/t14-,15-/m1/s1
InChIKeyNXWREXPHMLTNIZ-HUUCEWRRSA-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

Analyze (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide?
The IUPAC name of (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) is (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide is COC[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3ccc(F)nn3)C2)s1)c1ccccc1.
What is the InChIKey of (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide?
The InChIKey is NXWREXPHMLTNIZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-30-12-15(13-5-3-2-4-6-13)18(29)23-20-27-26-19(31-20)22-14-9-10-28(11-14)17-8-7-16(21)24-25-17/h2-8,14-15H,9-12H2,1H3,(H,22,26)(H,23,27,29)/t14-,15-/m1/s1.
What are the key properties of (2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide?
(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide 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)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide is sourced from PubChem (CID 163204263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).