Rac-Sitagliptin Phosphate

C16H18F6N5O5P — CID 75086476

IUPAC—
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(=O)OO.[H][H]
InChIInChI=1S/C16H15F6N5O.HO4P.H2/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-4-5(2)3;/h4,6,9H,1-3,5,7,23H2;1H;1H
InChIKeySHWZYHNHAUKDOV-UHFFFAOYSA-N
MW505.31 g/mol
LogP2.83
Rot. Bonds5

About Rac-Sitagliptin Phosphate

Rac-Sitagliptin Phosphate (PubChem CID 75086476) has the molecular formula C16H18F6N5O5P and a molecular weight of 505.31 g/mol.

Molecular Properties

Compound NameRac-Sitagliptin Phosphate
PubChem CID75086476
Molecular FormulaC16H18F6N5O5P
Molecular Weight505.31 g/mol
Exact Mass505.09
IUPAC Name—
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(=O)OO.[H][H]
InChIInChI=1S/C16H15F6N5O.HO4P.H2/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-4-5(2)3;/h4,6,9H,1-3,5,7,23H2;1H;1H
InChIKeySHWZYHNHAUKDOV-UHFFFAOYSA-N
XLogP2.83
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 11306690
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one sulfate
CID 71724478
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one acetate
CID 86647026
3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628271
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;methane;3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158126423
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 86647024
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;1-hydroxynaphthalene-2-carboxylic acid
CID 46869002
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;(3R)-3-[[(1R)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrofluoride
CID 159666904
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 11487118

Frequently Asked Questions

What is the IUPAC name of Rac-Sitagliptin Phosphate?
The IUPAC name of Rac-Sitagliptin Phosphate (CID 75086476) is not available.
What is the SMILES notation for Rac-Sitagliptin Phosphate?
The canonical SMILES for Rac-Sitagliptin Phosphate is NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(=O)OO.[H][H].
What is the InChIKey of Rac-Sitagliptin Phosphate?
The InChIKey is SHWZYHNHAUKDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N5O.HO4P.H2/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-4-5(2)3;/h4,6,9H,1-3,5,7,23H2;1H;1H.
What are the key properties of Rac-Sitagliptin Phosphate?
Rac-Sitagliptin Phosphate has a molecular weight of 505.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Rac-Sitagliptin Phosphate is sourced from PubChem (CID 75086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).