[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid

C23H24FN5O5 — CID 118862822

IUPAC[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid
SMILESCN1N=C2CCN(C(=O)[C@@H](COc3cncc(F)c3)NC(=O)O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24FN5O5/c1-28-21(31)23(10-15-5-3-2-4-6-15)14-29(8-7-19(23)27-28)20(30)18(26-22(32)33)13-34-17-9-16(24)11-25-12-17/h2-6,9,11-12,18,26H,7-8,10,13-14H2,1H3,(H,32,33)/t18-,23-/m1/s1
InChIKeyASVXKSZWTBVXBQ-WZONZLPQSA-N
MW469.47 g/mol
LogP1.53
Rot. Bonds7

About [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid

[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid (PubChem CID 118862822) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid
PubChem CID118862822
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid
SMILESCN1N=C2CCN(C(=O)[C@@H](COc3cncc(F)c3)NC(=O)O)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24FN5O5/c1-28-21(31)23(10-15-5-3-2-4-6-15)14-29(8-7-19(23)27-28)20(30)18(26-22(32)33)13-34-17-9-16(24)11-25-12-17/h2-6,9,11-12,18,26H,7-8,10,13-14H2,1H3,(H,32,33)/t18-,23-/m1/s1
InChIKeyASVXKSZWTBVXBQ-WZONZLPQSA-N
XLogP1.53
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid (CID 118862822) is [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid is CN1N=C2CCN(C(=O)[C@@H](COc3cncc(F)c3)NC(=O)O)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is ASVXKSZWTBVXBQ-WZONZLPQSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-28-21(31)23(10-15-5-3-2-4-6-15)14-29(8-7-19(23)27-28)20(30)18(26-22(32)33)13-34-17-9-16(24)11-25-12-17/h2-6,9,11-12,18,26H,7-8,10,13-14H2,1H3,(H,32,33)/t18-,23-/m1/s1.
What are the key properties of [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid?
[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 469.47 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(5-fluoro-3-pyridinyl)oxy]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).