1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

C25H30F4N6O3S — CID 170638630

IUPAC1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CN(c5cccnn5)CC[C@@H]4NS(=O)(=O)C(F)(F)F)CC3)cc(F)c21
InChIInChI=1S/C25H30F4N6O3S/c1-34-24-18(13-31-34)11-17(12-21(24)26)16-4-6-20(7-5-16)38-15-19-14-35(23-3-2-9-30-32-23)10-8-22(19)33-39(36,37)25(27,28)29/h2-3,9,11-13,16,19-20,22,33H,4-8,10,14-15H2,1H3/t16?,19-,20?,22-/m0/s1
InChIKeyACOYHYCBJFFNDE-BIJMAHLGSA-N
MW570.61 g/mol
LogP3.88
Rot. Bonds7

About 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (PubChem CID 170638630) has the molecular formula C25H30F4N6O3S and a molecular weight of 570.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
PubChem CID170638630
Molecular FormulaC25H30F4N6O3S
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC Name1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CN(c5cccnn5)CC[C@@H]4NS(=O)(=O)C(F)(F)F)CC3)cc(F)c21
InChIInChI=1S/C25H30F4N6O3S/c1-34-24-18(13-31-34)11-17(12-21(24)26)16-4-6-20(7-5-16)38-15-19-14-35(23-3-2-9-30-32-23)10-8-22(19)33-39(36,37)25(27,28)29/h2-3,9,11-13,16,19-20,22,33H,4-8,10,14-15H2,1H3/t16?,19-,20?,22-/m0/s1
InChIKeyACOYHYCBJFFNDE-BIJMAHLGSA-N
XLogP3.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (CID 170638630) is 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is Cn1ncc2cc(C3CCC(OC[C@@H]4CN(c5cccnn5)CC[C@@H]4NS(=O)(=O)C(F)(F)F)CC3)cc(F)c21.
What is the InChIKey of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The InChIKey is ACOYHYCBJFFNDE-BIJMAHLGSA-N. The full InChI is InChI=1S/C25H30F4N6O3S/c1-34-24-18(13-31-34)11-17(12-21(24)26)16-4-6-20(7-5-16)38-15-19-14-35(23-3-2-9-30-32-23)10-8-22(19)33-39(36,37)25(27,28)29/h2-3,9,11-13,16,19-20,22,33H,4-8,10,14-15H2,1H3/t16?,19-,20?,22-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide has a molecular weight of 570.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170638630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).