(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C24H21F4N7O3S — CID 166957503

IUPAC(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CC=C(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C24H21F4N7O3S/c1-37-19(16-11-15(6-7-17(16)25)38-24(26,27)28)21(36)31-23-35-34-22(39-23)30-14-4-2-12(3-5-14)18-10-13-8-9-29-20(13)33-32-18/h2,6-11,14,19H,3-5H2,1H3,(H,29,33)(H,30,34)(H,31,35,36)/t14-,19+/m1/s1
InChIKeyJIYVQNMQAPQSSJ-KUHUBIRLSA-N
MW563.54 g/mol
LogP5.22
Rot. Bonds8

About (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 166957503) has the molecular formula C24H21F4N7O3S and a molecular weight of 563.54 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID166957503
Molecular FormulaC24H21F4N7O3S
Molecular Weight563.54 g/mol
Exact Mass563.14
IUPAC Name(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@H](C(=O)Nc1nnc(N[C@@H]2CC=C(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C24H21F4N7O3S/c1-37-19(16-11-15(6-7-17(16)25)38-24(26,27)28)21(36)31-23-35-34-22(39-23)30-14-4-2-12(3-5-14)18-10-13-8-9-29-20(13)33-32-18/h2,6-11,14,19H,3-5H2,1H3,(H,29,33)(H,30,34)(H,31,35,36)/t14-,19+/m1/s1
InChIKeyJIYVQNMQAPQSSJ-KUHUBIRLSA-N
XLogP5.22
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 166957503) is (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is CO[C@H](C(=O)Nc1nnc(N[C@@H]2CC=C(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JIYVQNMQAPQSSJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H21F4N7O3S/c1-37-19(16-11-15(6-7-17(16)25)38-24(26,27)28)21(36)31-23-35-34-22(39-23)30-14-4-2-12(3-5-14)18-10-13-8-9-29-20(13)33-32-18/h2,6-11,14,19H,3-5H2,1H3,(H,29,33)(H,30,34)(H,31,35,36)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 563.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[(1S)-4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 166957503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).