1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C23H23FN8O2 — CID 121416548

IUPAC1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4Oc4cncc(F)c4)ncc32)ccn1
InChIInChI=1S/C23H23FN8O2/c1-14-5-17(3-4-26-14)32-20-11-27-22(6-15(20)8-28-32)30-23(33)29-19-12-31(2)13-21(19)34-18-7-16(24)9-25-10-18/h3-11,19,21H,12-13H2,1-2H3,(H2,27,29,30,33)/t19-,21-/m0/s1
InChIKeySKGCAYBQLTYMEV-FPOVZHCZSA-N
MW462.49 g/mol
LogP2.54
Rot. Bonds5

About 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416548) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416548
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4Oc4cncc(F)c4)ncc32)ccn1
InChIInChI=1S/C23H23FN8O2/c1-14-5-17(3-4-26-14)32-20-11-27-22(6-15(20)8-28-32)30-23(33)29-19-12-31(2)13-21(19)34-18-7-16(24)9-25-10-18/h3-11,19,21H,12-13H2,1-2H3,(H2,27,29,30,33)/t19-,21-/m0/s1
InChIKeySKGCAYBQLTYMEV-FPOVZHCZSA-N
XLogP2.54
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416548) is 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4Oc4cncc(F)c4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is SKGCAYBQLTYMEV-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-14-5-17(3-4-26-14)32-20-11-27-22(6-15(20)8-28-32)30-23(33)29-19-12-31(2)13-21(19)34-18-7-16(24)9-25-10-18/h3-11,19,21H,12-13H2,1-2H3,(H2,27,29,30,33)/t19-,21-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 462.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).