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

C19H26F5N5O4 — CID 68625172

IUPAC[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C19H26F5N5O4/c1-10-25-13-8-28(5-3-12(13)16(26-10)19(22,23)24)15(31)6-11(27-17(32)33)7-29-9-18(20,21)4-2-14(29)30/h11,14-15,27,30-31H,2-9H2,1H3,(H,32,33)/t11-,14?,15?/m0/s1
InChIKeyQMFOIMMONQKULK-QGLTVNCISA-N
MW483.44 g/mol
LogP1.56
Rot. Bonds6

About [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 68625172) has the molecular formula C19H26F5N5O4 and a molecular weight of 483.44 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
PubChem CID68625172
Molecular FormulaC19H26F5N5O4
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C19H26F5N5O4/c1-10-25-13-8-28(5-3-12(13)16(26-10)19(22,23)24)15(31)6-11(27-17(32)33)7-29-9-18(20,21)4-2-14(29)30/h11,14-15,27,30-31H,2-9H2,1H3,(H,32,33)/t11-,14?,15?/m0/s1
InChIKeyQMFOIMMONQKULK-QGLTVNCISA-N
XLogP1.56
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 68625172) is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is Cc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2.
What is the InChIKey of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is QMFOIMMONQKULK-QGLTVNCISA-N. The full InChI is InChI=1S/C19H26F5N5O4/c1-10-25-13-8-28(5-3-12(13)16(26-10)19(22,23)24)15(31)6-11(27-17(32)33)7-29-9-18(20,21)4-2-14(29)30/h11,14-15,27,30-31H,2-9H2,1H3,(H,32,33)/t11-,14?,15?/m0/s1.
What are the key properties of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-methyl-4-(trifluoromethyl)-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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 483.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 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-hydroxy-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68625172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).