(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C19H18ClF3N4O3 — CID 163654040

IUPAC(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1cc(C(F)(F)F)cc(Cl)n1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H18ClF3N4O3/c1-8-10(6-27(2)26-8)17-7-18(17,12-5-11(28)15(17)30-12)16(29)25-14-4-9(19(21,22)23)3-13(20)24-14/h3-4,6,11-12,15,28H,5,7H2,1-2H3,(H,24,25,29)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyIOQVCYBTEVZHNN-RHGTVDNUSA-N
MW442.83 g/mol
LogP2.59
Rot. Bonds3

About (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 163654040) has the molecular formula C19H18ClF3N4O3 and a molecular weight of 442.83 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID163654040
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.83 g/mol
Exact Mass442.10
IUPAC Name(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1cc(C(F)(F)F)cc(Cl)n1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H18ClF3N4O3/c1-8-10(6-27(2)26-8)17-7-18(17,12-5-11(28)15(17)30-12)16(29)25-14-4-9(19(21,22)23)3-13(20)24-14/h3-4,6,11-12,15,28H,5,7H2,1-2H3,(H,24,25,29)/t11-,12+,15-,17+,18+/m0/s1
InChIKeyIOQVCYBTEVZHNN-RHGTVDNUSA-N
XLogP2.59
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide 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 (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 163654040) is (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1cc(C(F)(F)F)cc(Cl)n1)[C@H]1C[C@H](O)[C@@H]2O1.
What is the InChIKey of (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is IOQVCYBTEVZHNN-RHGTVDNUSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3/c1-8-10(6-27(2)26-8)17-7-18(17,12-5-11(28)15(17)30-12)16(29)25-14-4-9(19(21,22)23)3-13(20)24-14/h3-4,6,11-12,15,28H,5,7H2,1-2H3,(H,24,25,29)/t11-,12+,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 442.83 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 163654040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).