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

C19H19F3N4O3 — CID 163716510

IUPAC(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H19F3N4O3/c1-9-11(7-26(2)25-9)17-8-18(17,13-6-12(27)15(17)29-13)16(28)24-14-5-10(3-4-23-14)19(20,21)22/h3-5,7,12-13,15,27H,6,8H2,1-2H3,(H,23,24,28)/t12-,13+,15-,17+,18+/m0/s1
InChIKeyKNVMMGYUWBONJI-ORAAPJFESA-N
MW408.38 g/mol
LogP1.94
Rot. Bonds3

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

(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 163716510) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID163716510
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1nn(C)cc1[C@@]12C[C@]1(C(=O)Nc1cc(C(F)(F)F)ccn1)[C@H]1C[C@H](O)[C@@H]2O1
InChIInChI=1S/C19H19F3N4O3/c1-9-11(7-26(2)25-9)17-8-18(17,13-6-12(27)15(17)29-13)16(28)24-14-5-10(3-4-23-14)19(20,21)22/h3-5,7,12-13,15,27H,6,8H2,1-2H3,(H,23,24,28)/t12-,13+,15-,17+,18+/m0/s1
InChIKeyKNVMMGYUWBONJI-ORAAPJFESA-N
XLogP1.94
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 163716510) is (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-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)ccn1)[C@H]1C[C@H](O)[C@@H]2O1.
What is the InChIKey of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is KNVMMGYUWBONJI-ORAAPJFESA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-9-11(7-26(2)25-9)17-8-18(17,13-6-12(27)15(17)29-13)16(28)24-14-5-10(3-4-23-14)19(20,21)22/h3-5,7,12-13,15,27H,6,8H2,1-2H3,(H,23,24,28)/t12-,13+,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 1.94, 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)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 163716510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).