N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H22F3N5O2 — CID 67108689

IUPACN-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1nccc(N2CC[C@]3(CCC[C@H](NC(=O)c4cccc(C(F)(F)F)n4)C3)C2=O)n1
InChIInChI=1S/C21H22F3N5O2/c1-13-25-10-7-17(26-13)29-11-9-20(19(29)31)8-3-4-14(12-20)27-18(30)15-5-2-6-16(28-15)21(22,23)24/h2,5-7,10,14H,3-4,8-9,11-12H2,1H3,(H,27,30)/t14-,20-/m0/s1
InChIKeyOXXHHCSYHOKFEP-XOBRGWDASA-N
MW433.43 g/mol
LogP3.29
Rot. Bonds3

About N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 67108689) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID67108689
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1nccc(N2CC[C@]3(CCC[C@H](NC(=O)c4cccc(C(F)(F)F)n4)C3)C2=O)n1
InChIInChI=1S/C21H22F3N5O2/c1-13-25-10-7-17(26-13)29-11-9-20(19(29)31)8-3-4-14(12-20)27-18(30)15-5-2-6-16(28-15)21(22,23)24/h2,5-7,10,14H,3-4,8-9,11-12H2,1H3,(H,27,30)/t14-,20-/m0/s1
InChIKeyOXXHHCSYHOKFEP-XOBRGWDASA-N
XLogP3.29
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 67108689) is N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1nccc(N2CC[C@]3(CCC[C@H](NC(=O)c4cccc(C(F)(F)F)n4)C3)C2=O)n1.
What is the InChIKey of N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OXXHHCSYHOKFEP-XOBRGWDASA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-25-10-7-17(26-13)29-11-9-20(19(29)31)8-3-4-14(12-20)27-18(30)15-5-2-6-16(28-15)21(22,23)24/h2,5-7,10,14H,3-4,8-9,11-12H2,1H3,(H,27,30)/t14-,20-/m0/s1.
What are the key properties of N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-2-(2-methylpyrimidin-4-yl)-1-oxo-2-azaspiro[4.5]decan-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 67108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).