[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate

C34H27FN6O3 — CID 20729775

IUPAC[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate
SMILESCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C34H27FN6O3/c1-2-22-19-37-31(29-27-16-10-18-36-32(27)41(40-29)20-24-13-7-9-17-28(24)35)38-30(22)39-33(42)26-15-8-6-14-25(26)21-44-34(43)23-11-4-3-5-12-23/h3-19H,2,20-21H2,1H3,(H,37,38,39,42)
InChIKeyVIGBIIMKCXSWEP-UHFFFAOYSA-N
MW586.63 g/mol
LogP6.25
Rot. Bonds9

About [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate

[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate (PubChem CID 20729775) has the molecular formula C34H27FN6O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate
PubChem CID20729775
Molecular FormulaC34H27FN6O3
Molecular Weight586.63 g/mol
Exact Mass586.21
IUPAC Name[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate
SMILESCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1NC(=O)c1ccccc1COC(=O)c1ccccc1
InChIInChI=1S/C34H27FN6O3/c1-2-22-19-37-31(29-27-16-10-18-36-32(27)41(40-29)20-24-13-7-9-17-28(24)35)38-30(22)39-33(42)26-15-8-6-14-25(26)21-44-34(43)23-11-4-3-5-12-23/h3-19H,2,20-21H2,1H3,(H,37,38,39,42)
InChIKeyVIGBIIMKCXSWEP-UHFFFAOYSA-N
XLogP6.25
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate?
The IUPAC name of [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate (CID 20729775) is [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate.
What is the SMILES notation for [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate?
The canonical SMILES for [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate is CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1NC(=O)c1ccccc1COC(=O)c1ccccc1.
What is the InChIKey of [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate?
The InChIKey is VIGBIIMKCXSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O3/c1-2-22-19-37-31(29-27-16-10-18-36-32(27)41(40-29)20-24-13-7-9-17-28(24)35)38-30(22)39-33(42)26-15-8-6-14-25(26)21-44-34(43)23-11-4-3-5-12-23/h3-19H,2,20-21H2,1H3,(H,37,38,39,42).
What are the key properties of [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate?
[2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate has a molecular weight of 586.63 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]carbamoyl]phenyl]methyl benzoate is sourced from PubChem (CID 20729775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).