1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea

C24H22F2N6O2 — CID 58386300

IUPAC1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1
InChIInChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)28-24(33)29-20-14-27-32-12-10-22(30-23(20)32)31-11-2-3-21(31)18-13-15(25)4-9-19(18)26/h4-10,12-14,21H,2-3,11H2,1H3,(H2,28,29,33)/t21-/m1/s1
InChIKeyCODLSAASTUQBHU-OAQYLSRUSA-N
MW464.48 g/mol
LogP5.00
Rot. Bonds5

About 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea

1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 58386300) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID58386300
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1
InChIInChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)28-24(33)29-20-14-27-32-12-10-22(30-23(20)32)31-11-2-3-21(31)18-13-15(25)4-9-19(18)26/h4-10,12-14,21H,2-3,11H2,1H3,(H2,28,29,33)/t21-/m1/s1
InChIKeyCODLSAASTUQBHU-OAQYLSRUSA-N
XLogP5.00
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea (CID 58386300) is 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1.
What is the InChIKey of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is CODLSAASTUQBHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)28-24(33)29-20-14-27-32-12-10-22(30-23(20)32)31-11-2-3-21(31)18-13-15(25)4-9-19(18)26/h4-10,12-14,21H,2-3,11H2,1H3,(H2,28,29,33)/t21-/m1/s1.
What are the key properties of 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea?
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 464.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 58386300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).