1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C24H23F2N7O — CID 121432307

IUPAC1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@@H]4CCN(Cc5c(F)cccc5F)C4)ncc32)ccn1
InChIInChI=1S/C24H23F2N7O/c1-15-9-18(5-7-27-15)33-22-12-28-23(10-16(22)11-29-33)31-24(34)30-17-6-8-32(13-17)14-19-20(25)3-2-4-21(19)26/h2-5,7,9-12,17H,6,8,13-14H2,1H3,(H2,28,30,31,34)/t17-/m1/s1
InChIKeyJHKZVUGZPXSLMU-QGZVFWFLSA-N
MW463.49 g/mol
LogP3.80
Rot. Bonds5

About 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121432307) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121432307
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@@H]4CCN(Cc5c(F)cccc5F)C4)ncc32)ccn1
InChIInChI=1S/C24H23F2N7O/c1-15-9-18(5-7-27-15)33-22-12-28-23(10-16(22)11-29-33)31-24(34)30-17-6-8-32(13-17)14-19-20(25)3-2-4-21(19)26/h2-5,7,9-12,17H,6,8,13-14H2,1H3,(H2,28,30,31,34)/t17-/m1/s1
InChIKeyJHKZVUGZPXSLMU-QGZVFWFLSA-N
XLogP3.80
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121432307) is 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3R)-1-[(2,6-difluorophenyl)methyl]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]4CCN(Cc5c(F)cccc5F)C4)ncc32)ccn1.
What is the InChIKey of 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is JHKZVUGZPXSLMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-15-9-18(5-7-27-15)33-22-12-28-23(10-16(22)11-29-33)31-24(34)30-17-6-8-32(13-17)14-19-20(25)3-2-4-21(19)26/h2-5,7,9-12,17H,6,8,13-14H2,1H3,(H2,28,30,31,34)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 463.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121432307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).