1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride

C20H28ClF4N5O3 — CID 68516715

IUPAC1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride
SMILESCCCc1ncc2c(n1)CN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F.Cl
InChIInChI=1S/C20H27F4N5O3.ClH/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32;/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3;1H/t11-,13?,14?,19?;/m0./s1
InChIKeyMWXACRXVKXNXJW-IKFQSZLMSA-N
MW497.92 g/mol
LogP1.84
Rot. Bonds6

About 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride

1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride (PubChem CID 68516715) has the molecular formula C20H28ClF4N5O3 and a molecular weight of 497.92 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride
PubChem CID68516715
Molecular FormulaC20H28ClF4N5O3
Molecular Weight497.92 g/mol
Exact Mass497.18
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride
SMILESCCCc1ncc2c(n1)CN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F.Cl
InChIInChI=1S/C20H27F4N5O3.ClH/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32;/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3;1H/t11-,13?,14?,19?;/m0./s1
InChIKeyMWXACRXVKXNXJW-IKFQSZLMSA-N
XLogP1.84
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride (CID 68516715) is 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride is CCCc1ncc2c(n1)CN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)CC2C(F)(F)F.Cl.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride?
The InChIKey is MWXACRXVKXNXJW-IKFQSZLMSA-N. The full InChI is InChI=1S/C20H27F4N5O3.ClH/c1-2-3-16-26-7-12-13(20(22,23)24)9-28(10-15(12)27-16)18(31)6-11(25)8-29-17(30)5-4-14(21)19(29)32;/h7,11,13-14,19,32H,2-6,8-10,25H2,1H3;1H/t11-,13?,14?,19?;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride?
1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride has a molecular weight of 497.92 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[2-propyl-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one;hydrochloride is sourced from PubChem (CID 68516715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).