(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

C25H24F4N6O3S — CID 163462756

IUPAC(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@@H](C(=O)Nc1nnc(CC2CCC(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C25H24F4N6O3S/c1-37-21(17-12-16(6-7-18(17)26)38-25(27,28)29)23(36)31-24-35-33-20(39-24)10-13-2-4-14(5-3-13)19-11-15-8-9-30-22(15)34-32-19/h6-9,11-14,21H,2-5,10H2,1H3,(H,30,34)(H,31,35,36)/t13?,14?,21-/m1/s1
InChIKeyIRVLOSKOJXJLBK-OCJVHDGVSA-N
MW564.57 g/mol
LogP5.69
Rot. Bonds8

About (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163462756) has the molecular formula C25H24F4N6O3S and a molecular weight of 564.57 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID163462756
Molecular FormulaC25H24F4N6O3S
Molecular Weight564.57 g/mol
Exact Mass564.16
IUPAC Name(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCO[C@@H](C(=O)Nc1nnc(CC2CCC(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C25H24F4N6O3S/c1-37-21(17-12-16(6-7-18(17)26)38-25(27,28)29)23(36)31-24-35-33-20(39-24)10-13-2-4-14(5-3-13)19-11-15-8-9-30-22(15)34-32-19/h6-9,11-14,21H,2-5,10H2,1H3,(H,30,34)(H,31,35,36)/t13?,14?,21-/m1/s1
InChIKeyIRVLOSKOJXJLBK-OCJVHDGVSA-N
XLogP5.69
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 163462756) is (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is CO[C@@H](C(=O)Nc1nnc(CC2CCC(c3cc4cc[nH]c4nn3)CC2)s1)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is IRVLOSKOJXJLBK-OCJVHDGVSA-N. The full InChI is InChI=1S/C25H24F4N6O3S/c1-37-21(17-12-16(6-7-18(17)26)38-25(27,28)29)23(36)31-24-35-33-20(39-24)10-13-2-4-14(5-3-13)19-11-15-8-9-30-22(15)34-32-19/h6-9,11-14,21H,2-5,10H2,1H3,(H,30,34)(H,31,35,36)/t13?,14?,21-/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
(2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 564.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methoxy-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohexyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163462756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).