(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C21H23F2N9O2S — CID 129161444

IUPAC(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1cccc(N2CC(F)(F)C2)c1
InChIInChI=1S/C21H23F2N9O2S/c1-34-16(13-3-2-4-15(9-13)32-11-21(22,23)12-32)17(33)27-20-30-29-19(35-20)26-14-5-8-31(10-14)18-24-6-7-25-28-18/h2-4,6-7,9,14,16H,5,8,10-12H2,1H3,(H,26,29)(H,27,30,33)/t14-,16+/m1/s1
InChIKeyDXYFFQSFEMTYKX-ZBFHGGJFSA-N
MW503.54 g/mol
LogP2.20
Rot. Bonds8

About (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 129161444) has the molecular formula C21H23F2N9O2S and a molecular weight of 503.54 g/mol. Its IUPAC name is (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID129161444
Molecular FormulaC21H23F2N9O2S
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1cccc(N2CC(F)(F)C2)c1
InChIInChI=1S/C21H23F2N9O2S/c1-34-16(13-3-2-4-15(9-13)32-11-21(22,23)12-32)17(33)27-20-30-29-19(35-20)26-14-5-8-31(10-14)18-24-6-7-25-28-18/h2-4,6-7,9,14,16H,5,8,10-12H2,1H3,(H,26,29)(H,27,30,33)/t14-,16+/m1/s1
InChIKeyDXYFFQSFEMTYKX-ZBFHGGJFSA-N
XLogP2.20
TPSA121.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 129161444) is (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1cccc(N2CC(F)(F)C2)c1.
What is the InChIKey of (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DXYFFQSFEMTYKX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23F2N9O2S/c1-34-16(13-3-2-4-15(9-13)32-11-21(22,23)12-32)17(33)27-20-30-29-19(35-20)26-14-5-8-31(10-14)18-24-6-7-25-28-18/h2-4,6-7,9,14,16H,5,8,10-12H2,1H3,(H,26,29)(H,27,30,33)/t14-,16+/m1/s1.
What are the key properties of (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 503.54 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 129161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).