5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

C25H20ClF2N5O — CID 42635472

IUPAC5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)ccc4F)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20ClF2N5O/c1-14-11-32(13-29-14)22-7-4-16(8-23(22)34-3)24-20-9-17(26)12-33(25(20)31-30-24)15(2)19-10-18(27)5-6-21(19)28/h4-13,15H,1-3H3/t15-/m0/s1
InChIKeyWCHPMNSFIOIKJA-HNNXBMFYSA-N
MW479.92 g/mol
LogP6.09
Rot. Bonds5

About 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine

5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 42635472) has the molecular formula C25H20ClF2N5O and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID42635472
Molecular FormulaC25H20ClF2N5O
Molecular Weight479.92 g/mol
Exact Mass479.13
IUPAC Name5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4cc(F)ccc4F)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H20ClF2N5O/c1-14-11-32(13-29-14)22-7-4-16(8-23(22)34-3)24-20-9-17(26)12-33(25(20)31-30-24)15(2)19-10-18(27)5-6-21(19)28/h4-13,15H,1-3H3/t15-/m0/s1
InChIKeyWCHPMNSFIOIKJA-HNNXBMFYSA-N
XLogP6.09
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine (CID 42635472) is 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@@H](C)c4cc(F)ccc4F)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is WCHPMNSFIOIKJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O/c1-14-11-32(13-29-14)22-7-4-16(8-23(22)34-3)24-20-9-17(26)12-33(25(20)31-30-24)15(2)19-10-18(27)5-6-21(19)28/h4-13,15H,1-3H3/t15-/m0/s1.
What are the key properties of 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine?
5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 479.92 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(1S)-1-(2,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42635472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).