1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea

C24H23FN6O — CID 121416679

IUPAC1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea
SMILESCN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccc(F)cc4)c3cn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H23FN6O/c1-30-14-20(16-5-3-2-4-6-16)21(15-30)28-24(32)29-23-11-17-12-27-31(22(17)13-26-23)19-9-7-18(25)8-10-19/h2-13,20-21H,14-15H2,1H3,(H2,26,28,29,32)/t20-,21+/m1/s1
InChIKeyGFRXZFXYBSCKFM-RTWAWAEBSA-N
MW430.49 g/mol
LogP3.78
Rot. Bonds4

About 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea

1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea (PubChem CID 121416679) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea
PubChem CID121416679
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea
SMILESCN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccc(F)cc4)c3cn2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H23FN6O/c1-30-14-20(16-5-3-2-4-6-16)21(15-30)28-24(32)29-23-11-17-12-27-31(22(17)13-26-23)19-9-7-18(25)8-10-19/h2-13,20-21H,14-15H2,1H3,(H2,26,28,29,32)/t20-,21+/m1/s1
InChIKeyGFRXZFXYBSCKFM-RTWAWAEBSA-N
XLogP3.78
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea (CID 121416679) is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea is CN1C[C@H](NC(=O)Nc2cc3cnn(-c4ccc(F)cc4)c3cn2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is GFRXZFXYBSCKFM-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-30-14-20(16-5-3-2-4-6-16)21(15-30)28-24(32)29-23-11-17-12-27-31(22(17)13-26-23)19-9-7-18(25)8-10-19/h2-13,20-21H,14-15H2,1H3,(H2,26,28,29,32)/t20-,21+/m1/s1.
What are the key properties of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea?
1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 430.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 121416679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).