(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid

C22H18FN5O5S — CID 66727356

IUPAC(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid
SMILESCS(=O)(=O)c1cc([C@H](CC(=O)O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H18FN5O5S/c1-34(32,33)20-8-13(6-7-25-20)18(9-21(29)30)27-22(31)17-10-24-12-19-16(17)11-26-28(19)15-4-2-14(23)3-5-15/h2-8,10-12,18H,9H2,1H3,(H,27,31)(H,29,30)/t18-/m0/s1
InChIKeyVWKVFJVBQDHCNC-SFHVURJKSA-N
MW483.48 g/mol
LogP2.30
Rot. Bonds7

About (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid

(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid (PubChem CID 66727356) has the molecular formula C22H18FN5O5S and a molecular weight of 483.48 g/mol. Its IUPAC name is (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid
PubChem CID66727356
Molecular FormulaC22H18FN5O5S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid
SMILESCS(=O)(=O)c1cc([C@H](CC(=O)O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H18FN5O5S/c1-34(32,33)20-8-13(6-7-25-20)18(9-21(29)30)27-22(31)17-10-24-12-19-16(17)11-26-28(19)15-4-2-14(23)3-5-15/h2-8,10-12,18H,9H2,1H3,(H,27,31)(H,29,30)/t18-/m0/s1
InChIKeyVWKVFJVBQDHCNC-SFHVURJKSA-N
XLogP2.30
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid (CID 66727356) is (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid is CS(=O)(=O)c1cc([C@H](CC(=O)O)NC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1.
What is the InChIKey of (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid?
The InChIKey is VWKVFJVBQDHCNC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18FN5O5S/c1-34(32,33)20-8-13(6-7-25-20)18(9-21(29)30)27-22(31)17-10-24-12-19-16(17)11-26-28(19)15-4-2-14(23)3-5-15/h2-8,10-12,18H,9H2,1H3,(H,27,31)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid?
(3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid has a molecular weight of 483.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-(2-methylsulfonyl-4-pyridinyl)propanoic acid is sourced from PubChem (CID 66727356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).