(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one

C21H28F3N5O2 — CID 11604578

IUPAC(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C4CC4)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C21H28F3N5O2/c1-12-2-5-17(30)29(9-12)10-14(25)8-18(31)28-7-6-15-16(11-28)26-20(13-3-4-13)27-19(15)21(22,23)24/h12-14H,2-11,25H2,1H3/t12-,14+/m1/s1
InChIKeyZQYJIFSUWRAZER-OCCSQVGLSA-N
MW439.48 g/mol
LogP2.23
Rot. Bonds5

About (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one

(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one (PubChem CID 11604578) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
PubChem CID11604578
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C4CC4)nc3C(F)(F)F)C2)C1
InChIInChI=1S/C21H28F3N5O2/c1-12-2-5-17(30)29(9-12)10-14(25)8-18(31)28-7-6-15-16(11-28)26-20(13-3-4-13)27-19(15)21(22,23)24/h12-14H,2-11,25H2,1H3/t12-,14+/m1/s1
InChIKeyZQYJIFSUWRAZER-OCCSQVGLSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The IUPAC name of (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one (CID 11604578) is (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one is C[C@@H]1CCC(=O)N(C[C@@H](N)CC(=O)N2CCc3c(nc(C4CC4)nc3C(F)(F)F)C2)C1.
What is the InChIKey of (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
The InChIKey is ZQYJIFSUWRAZER-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-12-2-5-17(30)29(9-12)10-14(25)8-18(31)28-7-6-15-16(11-28)26-20(13-3-4-13)27-19(15)21(22,23)24/h12-14H,2-11,25H2,1H3/t12-,14+/m1/s1.
What are the key properties of (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one?
(5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one has a molecular weight of 439.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 11604578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).