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

C24H24FN7O2 — CID 121416762

IUPAC1-[(3S,4S)-4-(4-fluorophenoxy)-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]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C24H24FN7O2/c1-15-9-18(7-8-26-15)32-21-12-27-23(10-16(21)11-28-32)30-24(33)29-20-13-31(2)14-22(20)34-19-5-3-17(25)4-6-19/h3-12,20,22H,13-14H2,1-2H3,(H2,27,29,30,33)/t20-,22-/m0/s1
InChIKeyBWMBHXUVDGXPJK-UNMCSNQZSA-N
MW461.50 g/mol
LogP3.15
Rot. Bonds5

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

1-[(3S,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416762) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4-fluorophenoxy)-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-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416762
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name1-[(3S,4S)-4-(4-fluorophenoxy)-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]4Oc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C24H24FN7O2/c1-15-9-18(7-8-26-15)32-21-12-27-23(10-16(21)11-28-32)30-24(33)29-20-13-31(2)14-22(20)34-19-5-3-17(25)4-6-19/h3-12,20,22H,13-14H2,1-2H3,(H2,27,29,30,33)/t20-,22-/m0/s1
InChIKeyBWMBHXUVDGXPJK-UNMCSNQZSA-N
XLogP3.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(4-fluorophenoxy)-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-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416762) is 1-[(3S,4S)-4-(4-fluorophenoxy)-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-(4-fluorophenoxy)-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-(4-fluorophenoxy)-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]4Oc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[(3S,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is BWMBHXUVDGXPJK-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-15-9-18(7-8-26-15)32-21-12-27-23(10-16(21)11-28-32)30-24(33)29-20-13-31(2)14-22(20)34-19-5-3-17(25)4-6-19/h3-12,20,22H,13-14H2,1-2H3,(H2,27,29,30,33)/t20-,22-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3S,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 461.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).