N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C22H20F6N4O3 — CID 162711416

IUPACN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)c(C(F)(F)F)n1
InChIInChI=1S/C22H20F6N4O3/c1-32-7-11(16(31-32)22(26,27)28)19-8-20(19,14-6-13(33)17(19)35-14)18(34)30-15-5-10(21(23,24)25)4-12(29-15)9-2-3-9/h4-5,7,9,13-14,17,33H,2-3,6,8H2,1H3,(H,29,30,34)
InChIKeySFKBNSCQYRGFNX-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.53
Rot. Bonds4

About N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711416) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711416
Molecular FormulaC22H20F6N4O3
Molecular Weight502.42 g/mol
Exact Mass502.14
IUPAC NameN-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)c(C(F)(F)F)n1
InChIInChI=1S/C22H20F6N4O3/c1-32-7-11(16(31-32)22(26,27)28)19-8-20(19,14-6-13(33)17(19)35-14)18(34)30-15-5-10(21(23,24)25)4-12(29-15)9-2-3-9/h4-5,7,9,13-14,17,33H,2-3,6,8H2,1H3,(H,29,30,34)
InChIKeySFKBNSCQYRGFNX-UHFFFAOYSA-N
XLogP3.53
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711416) is N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cn1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(C4CC4)n2)C2CC(O)C3O2)c(C(F)(F)F)n1.
What is the InChIKey of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is SFKBNSCQYRGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-32-7-11(16(31-32)22(26,27)28)19-8-20(19,14-6-13(33)17(19)35-14)18(34)30-15-5-10(21(23,24)25)4-12(29-15)9-2-3-9/h4-5,7,9,13-14,17,33H,2-3,6,8H2,1H3,(H,29,30,34).
What are the key properties of N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).