3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one

C34H41F2N5O3 — CID 167460304

IUPAC3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
SMILESCN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4OC)cc3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2F)C1
InChIInChI=1S/C34H41F2N5O3/c1-37-24-13-17-41(29(18-24)26-9-7-10-27(35)32(26)36)33(43)39-16-12-23(34(21-39)14-5-6-15-34)20-40-22-38-28(19-31(40)42)25-8-3-4-11-30(25)44-2/h3-4,7-11,19,22-24,29,37H,5-6,12-18,20-21H2,1-2H3/t23-,24+,29-/m0/s1
InChIKeyTYFIILKFHWRJTO-IRYADYCUSA-N
MW605.73 g/mol
LogP5.62
Rot. Bonds6

About 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one

3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one (PubChem CID 167460304) has the molecular formula C34H41F2N5O3 and a molecular weight of 605.73 g/mol. Its IUPAC name is 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
PubChem CID167460304
Molecular FormulaC34H41F2N5O3
Molecular Weight605.73 g/mol
Exact Mass605.32
IUPAC Name3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
SMILESCN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4OC)cc3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2F)C1
InChIInChI=1S/C34H41F2N5O3/c1-37-24-13-17-41(29(18-24)26-9-7-10-27(35)32(26)36)33(43)39-16-12-23(34(21-39)14-5-6-15-34)20-40-22-38-28(19-31(40)42)25-8-3-4-11-30(25)44-2/h3-4,7-11,19,22-24,29,37H,5-6,12-18,20-21H2,1-2H3/t23-,24+,29-/m0/s1
InChIKeyTYFIILKFHWRJTO-IRYADYCUSA-N
XLogP5.62
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The IUPAC name of 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one (CID 167460304) is 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one is CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4OC)cc3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2F)C1.
What is the InChIKey of 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
The InChIKey is TYFIILKFHWRJTO-IRYADYCUSA-N. The full InChI is InChI=1S/C34H41F2N5O3/c1-37-24-13-17-41(29(18-24)26-9-7-10-27(35)32(26)36)33(43)39-16-12-23(34(21-39)14-5-6-15-34)20-40-22-38-28(19-31(40)42)25-8-3-4-11-30(25)44-2/h3-4,7-11,19,22-24,29,37H,5-6,12-18,20-21H2,1-2H3/t23-,24+,29-/m0/s1.
What are the key properties of 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one?
3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one has a molecular weight of 605.73 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10R)-7-[(2S,4R)-2-(2,3-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 167460304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).