2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C35H33F3N6O — CID 137310664

IUPAC2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C35H33F3N6O/c1-43(2)10-11-45-27-14-24(13-26(36)16-27)28-4-3-5-31-29(28)17-33(40-31)34-30-15-23(6-7-32(30)41-42-34)25-12-22(18-39-19-25)20-44-9-8-35(37,38)21-44/h3-7,12-19,40H,8-11,20-21H2,1-2H3,(H,41,42)
InChIKeyAQTMCVMRUNYYQH-UHFFFAOYSA-N
MW610.68 g/mol
LogP7.36
Rot. Bonds9

About 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137310664) has the molecular formula C35H33F3N6O and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137310664
Molecular FormulaC35H33F3N6O
Molecular Weight610.68 g/mol
Exact Mass610.27
IUPAC Name2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C35H33F3N6O/c1-43(2)10-11-45-27-14-24(13-26(36)16-27)28-4-3-5-31-29(28)17-33(40-31)34-30-15-23(6-7-32(30)41-42-34)25-12-22(18-39-19-25)20-44-9-8-35(37,38)21-44/h3-7,12-19,40H,8-11,20-21H2,1-2H3,(H,41,42)
InChIKeyAQTMCVMRUNYYQH-UHFFFAOYSA-N
XLogP7.36
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137310664) is 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is AQTMCVMRUNYYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O/c1-43(2)10-11-45-27-14-24(13-26(36)16-27)28-4-3-5-31-29(28)17-33(40-31)34-30-15-23(6-7-32(30)41-42-34)25-12-22(18-39-19-25)20-44-9-8-35(37,38)21-44/h3-7,12-19,40H,8-11,20-21H2,1-2H3,(H,41,42).
What are the key properties of 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 610.68 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137310664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).