2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide

C21H20F3N5O2 — CID 155883952

IUPAC2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide
SMILESCC1=C(CC(=O)Nc2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2/c1-12-15(10-16(30)27-14-8-5-9-25-11-14)20(31)29-19(26-12)17(13-6-3-2-4-7-13)18(28-29)21(22,23)24/h2-9,11,17-19,26,28H,10H2,1H3,(H,27,30)
InChIKeyFAWRFAXKUNUMNP-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.67
Rot. Bonds4

About 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide

2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide (PubChem CID 155883952) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide
PubChem CID155883952
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide
SMILESCC1=C(CC(=O)Nc2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H20F3N5O2/c1-12-15(10-16(30)27-14-8-5-9-25-11-14)20(31)29-19(26-12)17(13-6-3-2-4-7-13)18(28-29)21(22,23)24/h2-9,11,17-19,26,28H,10H2,1H3,(H,27,30)
InChIKeyFAWRFAXKUNUMNP-UHFFFAOYSA-N
XLogP2.67
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide (CID 155883952) is 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide is CC1=C(CC(=O)Nc2cccnc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide?
The InChIKey is FAWRFAXKUNUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-15(10-16(30)27-14-8-5-9-25-11-14)20(31)29-19(26-12)17(13-6-3-2-4-7-13)18(28-29)21(22,23)24/h2-9,11,17-19,26,28H,10H2,1H3,(H,27,30).
What are the key properties of 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide?
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide has a molecular weight of 431.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 155883952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).