cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

C18H23F3N4O3 — CID 75367925

IUPACcis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESCn1cc(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C18H23F3N4O3/c1-25-9-12(7-24-25)6-22-10-17(4-14(26)15(27)5-17)11-28-16-3-2-13(8-23-16)18(19,20)21/h2-3,7-9,14-15,22,26-27H,4-6,10-11H2,1H3/t14-,15+,17?
InChIKeyPNSSWOFPZNZHOJ-FKEKPDDDSA-N
MW400.40 g/mol
LogP1.50
Rot. Bonds7

About cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol

cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367925) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
PubChem CID75367925
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Namecis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol
SMILESCn1cc(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C18H23F3N4O3/c1-25-9-12(7-24-25)6-22-10-17(4-14(26)15(27)5-17)11-28-16-3-2-13(8-23-16)18(19,20)21/h2-3,7-9,14-15,22,26-27H,4-6,10-11H2,1H3/t14-,15+,17?
InChIKeyPNSSWOFPZNZHOJ-FKEKPDDDSA-N
XLogP1.50
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol 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 cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol (CID 75367925) is cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is Cn1cc(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@@H](O)C2)cn1.
What is the InChIKey of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
The InChIKey is PNSSWOFPZNZHOJ-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-25-9-12(7-24-25)6-22-10-17(4-14(26)15(27)5-17)11-28-16-3-2-13(8-23-16)18(19,20)21/h2-3,7-9,14-15,22,26-27H,4-6,10-11H2,1H3/t14-,15+,17?.
What are the key properties of cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol?
cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol has a molecular weight of 400.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).