3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine

C34H31ClFN5O3 — CID 42634227

IUPAC3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5Cl)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H31ClFN5O3/c1-21-33(35)41(20-37-21)30-14-9-26(16-31(30)43-4)32-29-15-24(19-44-18-23-5-12-28(42-3)13-6-23)17-40(34(29)39-38-32)22(2)25-7-10-27(36)11-8-25/h5-17,20,22H,18-19H2,1-4H3/t22-/m0/s1
InChIKeyCWWDAQABYXIAIC-QFIPXVFZSA-N
MW612.11 g/mol
LogP7.68
Rot. Bonds10

About 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine

3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634227) has the molecular formula C34H31ClFN5O3 and a molecular weight of 612.11 g/mol. Its IUPAC name is 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
PubChem CID42634227
Molecular FormulaC34H31ClFN5O3
Molecular Weight612.11 g/mol
Exact Mass611.21
IUPAC Name3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5Cl)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H31ClFN5O3/c1-21-33(35)41(20-37-21)30-14-9-26(16-31(30)43-4)32-29-15-24(19-44-18-23-5-12-28(42-3)13-6-23)17-40(34(29)39-38-32)22(2)25-7-10-27(36)11-8-25/h5-17,20,22H,18-19H2,1-4H3/t22-/m0/s1
InChIKeyCWWDAQABYXIAIC-QFIPXVFZSA-N
XLogP7.68
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine (CID 42634227) is 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine is COc1ccc(COCc2cc3c(-c4ccc(-n5cnc(C)c5Cl)c(OC)c4)nnc-3n([C@@H](C)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
The InChIKey is CWWDAQABYXIAIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H31ClFN5O3/c1-21-33(35)41(20-37-21)30-14-9-26(16-31(30)43-4)32-29-15-24(19-44-18-23-5-12-28(42-3)13-6-23)17-40(34(29)39-38-32)22(2)25-7-10-27(36)11-8-25/h5-17,20,22H,18-19H2,1-4H3/t22-/m0/s1.
What are the key properties of 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine?
3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 612.11 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).