N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C21H20F3N5O3 — CID 175829641

IUPACN-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2NC(=O)c2cc3n(n2)CC(C)(C)CO3)ccn1
InChIInChI=1S/C21H20F3N5O3/c1-20(2)10-29-17(32-11-20)9-14(28-29)19(30)27-18-13(4-5-15(26-18)21(22,23)24)12-6-7-25-16(8-12)31-3/h4-9H,10-11H2,1-3H3,(H,26,27,30)
InChIKeyWPYJKEHZHUKRPL-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.04
Rot. Bonds4

About N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 175829641) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID175829641
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2NC(=O)c2cc3n(n2)CC(C)(C)CO3)ccn1
InChIInChI=1S/C21H20F3N5O3/c1-20(2)10-29-17(32-11-20)9-14(28-29)19(30)27-18-13(4-5-15(26-18)21(22,23)24)12-6-7-25-16(8-12)31-3/h4-9H,10-11H2,1-3H3,(H,26,27,30)
InChIKeyWPYJKEHZHUKRPL-UHFFFAOYSA-N
XLogP4.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 175829641) is N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is COc1cc(-c2ccc(C(F)(F)F)nc2NC(=O)c2cc3n(n2)CC(C)(C)CO3)ccn1.
What is the InChIKey of N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is WPYJKEHZHUKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-20(2)10-29-17(32-11-20)9-14(28-29)19(30)27-18-13(4-5-15(26-18)21(22,23)24)12-6-7-25-16(8-12)31-3/h4-9H,10-11H2,1-3H3,(H,26,27,30).
What are the key properties of N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)-2-pyridinyl]-6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 175829641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).