methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

C25H28F3N3O4 — CID 25019103

IUPACmethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C25H28F3N3O4/c1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18/h3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3/t20?,23-,24?/m0/s1
InChIKeyAFZRVLSUWNZBRI-GWHCDVRWSA-N
MW491.51 g/mol
LogP3.90
Rot. Bonds6

About methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (PubChem CID 25019103) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
PubChem CID25019103
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Namemethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C25H28F3N3O4/c1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18/h3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3/t20?,23-,24?/m0/s1
InChIKeyAFZRVLSUWNZBRI-GWHCDVRWSA-N
XLogP3.90
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (CID 25019103) is methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is COC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?
The InChIKey is AFZRVLSUWNZBRI-GWHCDVRWSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18/h3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3/t20?,23-,24?/m0/s1.
What are the key properties of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?
methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 25019103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).