[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C23H26F5N5O4S — CID 68641453

IUPAC[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2CC(F)(F)F)C1)CN1CC(F)(F)CCC1O
InChIInChI=1S/C23H26F5N5O4S/c24-22(25)5-3-18(34)33(12-22)10-13(29-21(36)37)8-19(35)32-6-4-14-15(9-23(26,27)28)30-20(31-16(14)11-32)17-2-1-7-38-17/h1-2,7,13,18,29,34H,3-6,8-12H2,(H,36,37)/t13-,18?/m0/s1
InChIKeyFLVPDPPPRYPLHS-FVRDMJKUSA-N
MW563.55 g/mol
LogP3.27
Rot. Bonds7

About [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 68641453) has the molecular formula C23H26F5N5O4S and a molecular weight of 563.55 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
PubChem CID68641453
Molecular FormulaC23H26F5N5O4S
Molecular Weight563.55 g/mol
Exact Mass563.16
IUPAC Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2CC(F)(F)F)C1)CN1CC(F)(F)CCC1O
InChIInChI=1S/C23H26F5N5O4S/c24-22(25)5-3-18(34)33(12-22)10-13(29-21(36)37)8-19(35)32-6-4-14-15(9-23(26,27)28)30-20(31-16(14)11-32)17-2-1-7-38-17/h1-2,7,13,18,29,34H,3-6,8-12H2,(H,36,37)/t13-,18?/m0/s1
InChIKeyFLVPDPPPRYPLHS-FVRDMJKUSA-N
XLogP3.27
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 68641453) is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2CC(F)(F)F)C1)CN1CC(F)(F)CCC1O.
What is the InChIKey of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is FLVPDPPPRYPLHS-FVRDMJKUSA-N. The full InChI is InChI=1S/C23H26F5N5O4S/c24-22(25)5-3-18(34)33(12-22)10-13(29-21(36)37)8-19(35)32-6-4-14-15(9-23(26,27)28)30-20(31-16(14)11-32)17-2-1-7-38-17/h1-2,7,13,18,29,34H,3-6,8-12H2,(H,36,37)/t13-,18?/m0/s1.
What are the key properties of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 563.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68641453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).