[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid

C18H19FN7O6PS — CID 126615768

IUPAC[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
SMILESCc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(P(=O)(O)O)nc32)n1
InChIInChI=1S/C18H19FN7O6PS/c1-8-3-2-4-11(21-8)22-17(29)10-5-9(19)6-25(10)12(27)7-26-16-14(13(24-26)15(20)28)34-18(23-16)33(30,31)32/h2-4,9-10H,5-7H2,1H3,(H2,20,28)(H,21,22,29)(H2,30,31,32)/t9-,10+/m1/s1
InChIKeyNAENQPATFXFORJ-ZJUUUORDSA-N
MW511.43 g/mol
LogP-0.32
Rot. Bonds6

About [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid

[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid (PubChem CID 126615768) has the molecular formula C18H19FN7O6PS and a molecular weight of 511.43 g/mol. Its IUPAC name is [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
PubChem CID126615768
Molecular FormulaC18H19FN7O6PS
Molecular Weight511.43 g/mol
Exact Mass511.08
IUPAC Name[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
SMILESCc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(P(=O)(O)O)nc32)n1
InChIInChI=1S/C18H19FN7O6PS/c1-8-3-2-4-11(21-8)22-17(29)10-5-9(19)6-25(10)12(27)7-26-16-14(13(24-26)15(20)28)34-18(23-16)33(30,31)32/h2-4,9-10H,5-7H2,1H3,(H2,20,28)(H,21,22,29)(H2,30,31,32)/t9-,10+/m1/s1
InChIKeyNAENQPATFXFORJ-ZJUUUORDSA-N
XLogP-0.32
TPSA193.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 118329411
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620
CID 160728836
CID 160728836
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
CID 147503864
1-[2-[(2S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
CID 146402550
(2S,4R)-1-[2-(3-acetyl-5-methylsulfinylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 153298841
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-morpholin-4-ylphenyl)indazole-3-carboxamide
CID 175346121
(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 166883765
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(morpholine-4-carbonyl)thieno[3,2-c]pyrazole-3-carboxamide
CID 126617576
(2S,4R)-1-[2-[3-acetyl-6-(1,1-dioxothietan-3-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622617
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
The IUPAC name of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid (CID 126615768) is [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid.
What is the SMILES notation for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
The canonical SMILES for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid is Cc1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3sc(P(=O)(O)O)nc32)n1.
What is the InChIKey of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
The InChIKey is NAENQPATFXFORJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H19FN7O6PS/c1-8-3-2-4-11(21-8)22-17(29)10-5-9(19)6-25(10)12(27)7-26-16-14(13(24-26)15(20)28)34-18(23-16)33(30,31)32/h2-4,9-10H,5-7H2,1H3,(H2,20,28)(H,21,22,29)(H2,30,31,32)/t9-,10+/m1/s1.
What are the key properties of [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid?
[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid has a molecular weight of 511.43 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid is sourced from PubChem (CID 126615768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).