3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C30H26ClFN6O — CID 59177973

IUPAC3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4C[C@H]5C[C@@H]4CN5C)ccnc23)ccc1Cl
InChIInChI=1S/C30H26ClFN6O/c1-36-16-22-15-21(36)17-37(22)26-14-20(32)4-5-23(26)25-9-12-34-30-28(19-3-6-24(31)27(13-19)39-2)29(35-38(25)30)18-7-10-33-11-8-18/h3-14,21-22H,15-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyOXWNRTFGUDSZIA-FGZHOGPDSA-N
MW541.03 g/mol
LogP5.82
Rot. Bonds5

About 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177973) has the molecular formula C30H26ClFN6O and a molecular weight of 541.03 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID59177973
Molecular FormulaC30H26ClFN6O
Molecular Weight541.03 g/mol
Exact Mass540.18
IUPAC Name3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4C[C@H]5C[C@@H]4CN5C)ccnc23)ccc1Cl
InChIInChI=1S/C30H26ClFN6O/c1-36-16-22-15-21(36)17-37(22)26-14-20(32)4-5-23(26)25-9-12-34-30-28(19-3-6-24(31)27(13-19)39-2)29(35-38(25)30)18-7-10-33-11-8-18/h3-14,21-22H,15-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyOXWNRTFGUDSZIA-FGZHOGPDSA-N
XLogP5.82
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

3-[7-[2-chloro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 59177970
3-(7-fluoro-1H-indazol-4-yl)-7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;hydrochloride
CID 141252920
3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 66877792
5-[7-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 59177959
7-[2,6-difluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177963
7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 66877294
2-(4-fluorophenyl)-8-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 68516255
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
8-(4-chloro-3-methoxyphenyl)-4-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)-7-pyridin-4-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
CID 68731818
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
3-[7-[4-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 147979136
7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 90973438

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177973) is 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4C[C@H]5C[C@@H]4CN5C)ccnc23)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is OXWNRTFGUDSZIA-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H26ClFN6O/c1-36-16-22-15-21(36)17-37(22)26-14-20(32)4-5-23(26)25-9-12-34-30-28(19-3-6-24(31)27(13-19)39-2)29(35-38(25)30)18-7-10-33-11-8-18/h3-14,21-22H,15-17H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 541.03 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-7-[4-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).