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

C22H21FN8O2 — CID 121416567

IUPAC1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4cncc(F)c4)ncc32)ccn1
InChIInChI=1S/C22H21FN8O2/c1-13-4-16(2-3-26-13)31-19-11-27-21(5-14(19)7-28-31)30-22(32)29-18-10-25-12-20(18)33-17-6-15(23)8-24-9-17/h2-9,11,18,20,25H,10,12H2,1H3,(H2,27,29,30,32)/t18-,20-/m0/s1
InChIKeyFHBGZJYULOQIAJ-ICSRJNTNSA-N
MW448.46 g/mol
LogP2.20
Rot. Bonds5

About 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416567) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416567
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4cncc(F)c4)ncc32)ccn1
InChIInChI=1S/C22H21FN8O2/c1-13-4-16(2-3-26-13)31-19-11-27-21(5-14(19)7-28-31)30-22(32)29-18-10-25-12-20(18)33-17-6-15(23)8-24-9-17/h2-9,11,18,20,25H,10,12H2,1H3,(H2,27,29,30,32)/t18-,20-/m0/s1
InChIKeyFHBGZJYULOQIAJ-ICSRJNTNSA-N
XLogP2.20
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
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]pyrrolidin-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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416567) is 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CNC[C@@H]4Oc4cncc(F)c4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is FHBGZJYULOQIAJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-13-4-16(2-3-26-13)31-19-11-27-21(5-14(19)7-28-31)30-22(32)29-18-10-25-12-20(18)33-17-6-15(23)8-24-9-17/h2-9,11,18,20,25H,10,12H2,1H3,(H2,27,29,30,32)/t18-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 448.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 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]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).