(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C23H27FN8O3S — CID 129161440

IUPAC(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOC1CN(c2cc([C@H](OC)C(=O)Nc3nnc(N4CC[C@@H](Nc5cccnn5)C4)s3)ccc2F)C1
InChIInChI=1S/C23H27FN8O3S/c1-34-16-12-32(13-16)18-10-14(5-6-17(18)24)20(35-2)21(33)27-22-29-30-23(36-22)31-9-7-15(11-31)26-19-4-3-8-25-28-19/h3-6,8,10,15-16,20H,7,9,11-13H2,1-2H3,(H,26,28)(H,27,29,33)/t15-,20+/m1/s1
InChIKeyRXRILZDMSDDVGK-QRWLVFNGSA-N
MW514.59 g/mol
LogP2.32
Rot. Bonds9

About (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 129161440) has the molecular formula C23H27FN8O3S and a molecular weight of 514.59 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID129161440
Molecular FormulaC23H27FN8O3S
Molecular Weight514.59 g/mol
Exact Mass514.19
IUPAC Name(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOC1CN(c2cc([C@H](OC)C(=O)Nc3nnc(N4CC[C@@H](Nc5cccnn5)C4)s3)ccc2F)C1
InChIInChI=1S/C23H27FN8O3S/c1-34-16-12-32(13-16)18-10-14(5-6-17(18)24)20(35-2)21(33)27-22-29-30-23(36-22)31-9-7-15(11-31)26-19-4-3-8-25-28-19/h3-6,8,10,15-16,20H,7,9,11-13H2,1-2H3,(H,26,28)(H,27,29,33)/t15-,20+/m1/s1
InChIKeyRXRILZDMSDDVGK-QRWLVFNGSA-N
XLogP2.32
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 129161440) is (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is COC1CN(c2cc([C@H](OC)C(=O)Nc3nnc(N4CC[C@@H](Nc5cccnn5)C4)s3)ccc2F)C1.
What is the InChIKey of (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RXRILZDMSDDVGK-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H27FN8O3S/c1-34-16-12-32(13-16)18-10-14(5-6-17(18)24)20(35-2)21(33)27-22-29-30-23(36-22)31-9-7-15(11-31)26-19-4-3-8-25-28-19/h3-6,8,10,15-16,20H,7,9,11-13H2,1-2H3,(H,26,28)(H,27,29,33)/t15-,20+/m1/s1.
What are the key properties of (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 514.59 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-3-(3-methoxyazetidin-1-yl)phenyl]-2-methoxy-N-[5-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 129161440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).