(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one

C22H21F3N4O2 — CID 138656548

IUPAC(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one
SMILESC=C1CC(=O)C[C@@H]([C@@H](C)Oc2nc(-c3ccc(C(F)(F)F)nc3)cc3nn(C)cc23)C1
InChIInChI=1S/C22H21F3N4O2/c1-12-6-15(8-16(30)7-12)13(2)31-21-17-11-29(3)28-19(17)9-18(27-21)14-4-5-20(26-10-14)22(23,24)25/h4-5,9-11,13,15H,1,6-8H2,2-3H3/t13-,15+/m1/s1
InChIKeyMNMHEPIKWPZWFN-HIFRSBDPSA-N
MW430.43 g/mol
LogP4.74
Rot. Bonds4

About (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one

(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one (PubChem CID 138656548) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one
PubChem CID138656548
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one
SMILESC=C1CC(=O)C[C@@H]([C@@H](C)Oc2nc(-c3ccc(C(F)(F)F)nc3)cc3nn(C)cc23)C1
InChIInChI=1S/C22H21F3N4O2/c1-12-6-15(8-16(30)7-12)13(2)31-21-17-11-29(3)28-19(17)9-18(27-21)14-4-5-20(26-10-14)22(23,24)25/h4-5,9-11,13,15H,1,6-8H2,2-3H3/t13-,15+/m1/s1
InChIKeyMNMHEPIKWPZWFN-HIFRSBDPSA-N
XLogP4.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one?
The IUPAC name of (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one (CID 138656548) is (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one.
What is the SMILES notation for (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one?
The canonical SMILES for (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one is C=C1CC(=O)C[C@@H]([C@@H](C)Oc2nc(-c3ccc(C(F)(F)F)nc3)cc3nn(C)cc23)C1.
What is the InChIKey of (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one?
The InChIKey is MNMHEPIKWPZWFN-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-12-6-15(8-16(30)7-12)13(2)31-21-17-11-29(3)28-19(17)9-18(27-21)14-4-5-20(26-10-14)22(23,24)25/h4-5,9-11,13,15H,1,6-8H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one?
(5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methylidene-5-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclohexan-1-one is sourced from PubChem (CID 138656548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).