(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

C20H22FN7O2S — CID 129161600

IUPAC(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
SMILESCO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2S/c1-12-9-16(25-22-10-12)28-8-7-15(11-28)23-19-26-27-20(31-19)24-18(29)17(30-2)13-3-5-14(21)6-4-13/h3-6,9-10,15,17H,7-8,11H2,1-2H3,(H,23,26)(H,24,27,29)/t15-,17-/m1/s1
InChIKeyNKPBNEQDGYAJFW-NVXWUHKLSA-N
MW443.51 g/mol
LogP2.79
Rot. Bonds7

About (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

(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 (PubChem CID 129161600) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129161600
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name(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
SMILESCO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2S/c1-12-9-16(25-22-10-12)28-8-7-15(11-28)23-19-26-27-20(31-19)24-18(29)17(30-2)13-3-5-14(21)6-4-13/h3-6,9-10,15,17H,7-8,11H2,1-2H3,(H,23,26)(H,24,27,29)/t15-,17-/m1/s1
InChIKeyNKPBNEQDGYAJFW-NVXWUHKLSA-N
XLogP2.79
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is NKPBNEQDGYAJFW-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-12-9-16(25-22-10-12)28-8-7-15(11-28)23-19-26-27-20(31-19)24-18(29)17(30-2)13-3-5-14(21)6-4-13/h3-6,9-10,15,17H,7-8,11H2,1-2H3,(H,23,26)(H,24,27,29)/t15-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129161600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).