2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C35H35FN6O — CID 137115456

IUPAC2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O/c1-41(2)12-13-43-28-16-25(15-27(36)18-28)29-6-5-7-32-30(29)19-34(38-32)35-31-17-24(8-9-33(31)39-40-35)26-14-23(20-37-21-26)22-42-10-3-4-11-42/h5-9,14-21,38H,3-4,10-13,22H2,1-2H3,(H,39,40)
InChIKeyAPVBFDSWABDASO-UHFFFAOYSA-N
MW574.70 g/mol
LogP7.12
Rot. Bonds9

About 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137115456) has the molecular formula C35H35FN6O and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137115456
Molecular FormulaC35H35FN6O
Molecular Weight574.70 g/mol
Exact Mass574.29
IUPAC Name2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O/c1-41(2)12-13-43-28-16-25(15-27(36)18-28)29-6-5-7-32-30(29)19-34(38-32)35-31-17-24(8-9-33(31)39-40-35)26-14-23(20-37-21-26)22-42-10-3-4-11-42/h5-9,14-21,38H,3-4,10-13,22H2,1-2H3,(H,39,40)
InChIKeyAPVBFDSWABDASO-UHFFFAOYSA-N
XLogP7.12
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137115456) is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is APVBFDSWABDASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O/c1-41(2)12-13-43-28-16-25(15-27(36)18-28)29-6-5-7-32-30(29)19-34(38-32)35-31-17-24(8-9-33(31)39-40-35)26-14-23(20-37-21-26)22-42-10-3-4-11-42/h5-9,14-21,38H,3-4,10-13,22H2,1-2H3,(H,39,40).
What are the key properties of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 574.70 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).