1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone

C28H32F3N5O — CID 168874756

IUPAC1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(c3cnc4nc(C)nc(N[C@H](C)c5cccc(C(F)(F)F)c5C)c4c3)CC2)C1
InChIInChI=1S/C28H32F3N5O/c1-16-22(6-5-7-24(16)28(29,30)31)17(2)33-26-23-12-21(13-32-25(23)34-18(3)35-26)20-8-10-27(11-9-20)14-36(15-27)19(4)37/h5-7,12-13,17,20H,8-11,14-15H2,1-4H3,(H,32,33,34,35)/t17-/m1/s1
InChIKeyZPVQRQDGBICOIC-QGZVFWFLSA-N
MW511.59 g/mol
LogP6.34
Rot. Bonds4

About 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 168874756) has the molecular formula C28H32F3N5O and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID168874756
Molecular FormulaC28H32F3N5O
Molecular Weight511.59 g/mol
Exact Mass511.26
IUPAC Name1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(c3cnc4nc(C)nc(N[C@H](C)c5cccc(C(F)(F)F)c5C)c4c3)CC2)C1
InChIInChI=1S/C28H32F3N5O/c1-16-22(6-5-7-24(16)28(29,30)31)17(2)33-26-23-12-21(13-32-25(23)34-18(3)35-26)20-8-10-27(11-9-20)14-36(15-27)19(4)37/h5-7,12-13,17,20H,8-11,14-15H2,1-4H3,(H,32,33,34,35)/t17-/m1/s1
InChIKeyZPVQRQDGBICOIC-QGZVFWFLSA-N
XLogP6.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 168874756) is 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(CCC(c3cnc4nc(C)nc(N[C@H](C)c5cccc(C(F)(F)F)c5C)c4c3)CC2)C1.
What is the InChIKey of 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is ZPVQRQDGBICOIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32F3N5O/c1-16-22(6-5-7-24(16)28(29,30)31)17(2)33-26-23-12-21(13-32-25(23)34-18(3)35-26)20-8-10-27(11-9-20)14-36(15-27)19(4)37/h5-7,12-13,17,20H,8-11,14-15H2,1-4H3,(H,32,33,34,35)/t17-/m1/s1.
What are the key properties of 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 511.59 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 168874756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).