5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

C24H26F3N5O3 — CID 129167333

IUPAC5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2ccc(C(=O)NCC(F)(F)F)nc2)nc1
InChIInChI=1S/C24H26F3N5O3/c1-14(15(2)20-8-6-18(34-4)10-30-20)12-35-23-19(11-28-16(3)32-23)17-5-7-21(29-9-17)22(33)31-13-24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,31,33)/t14-,15+/m1/s1
InChIKeyVCUBSNAQDFGINJ-CABCVRRESA-N
MW489.50 g/mol
LogP4.36
Rot. Bonds9

About 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide

5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (PubChem CID 129167333) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
PubChem CID129167333
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2ccc(C(=O)NCC(F)(F)F)nc2)nc1
InChIInChI=1S/C24H26F3N5O3/c1-14(15(2)20-8-6-18(34-4)10-30-20)12-35-23-19(11-28-16(3)32-23)17-5-7-21(29-9-17)22(33)31-13-24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,31,33)/t14-,15+/m1/s1
InChIKeyVCUBSNAQDFGINJ-CABCVRRESA-N
XLogP4.36
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide (CID 129167333) is 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2ccc(C(=O)NCC(F)(F)F)nc2)nc1.
What is the InChIKey of 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
The InChIKey is VCUBSNAQDFGINJ-CABCVRRESA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-14(15(2)20-8-6-18(34-4)10-30-20)12-35-23-19(11-28-16(3)32-23)17-5-7-21(29-9-17)22(33)31-13-24(25,26)27/h5-11,14-15H,12-13H2,1-4H3,(H,31,33)/t14-,15+/m1/s1.
What are the key properties of 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide?
5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129167333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).