1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

C34H33FN8O — CID 137115605

IUPAC1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
SMILESNC1CN(c2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cc(F)cc(OCCN8CCCC8)c7)cccc6[nH]5)c4c3)n2)C1
InChIInChI=1S/C34H33FN8O/c35-23-12-22(13-25(15-23)44-11-10-42-8-1-2-9-42)26-4-3-5-29-27(26)16-31(38-29)34-28-14-21(6-7-30(28)40-41-34)32-17-37-18-33(39-32)43-19-24(36)20-43/h3-7,12-18,24,38H,1-2,8-11,19-20,36H2,(H,40,41)
InChIKeySGTJBTVRXAQDEF-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.60
Rot. Bonds8

About 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 137115605) has the molecular formula C34H33FN8O and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

Compound Name1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
PubChem CID137115605
Molecular FormulaC34H33FN8O
Molecular Weight588.69 g/mol
Exact Mass588.28
IUPAC Name1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
SMILESNC1CN(c2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cc(F)cc(OCCN8CCCC8)c7)cccc6[nH]5)c4c3)n2)C1
InChIInChI=1S/C34H33FN8O/c35-23-12-22(13-25(15-23)44-11-10-42-8-1-2-9-42)26-4-3-5-29-27(26)16-31(38-29)34-28-14-21(6-7-30(28)40-41-34)32-17-37-18-33(39-32)43-19-24(36)20-43/h3-7,12-18,24,38H,1-2,8-11,19-20,36H2,(H,40,41)
InChIKeySGTJBTVRXAQDEF-UHFFFAOYSA-N
XLogP5.60
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?
The IUPAC name of 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine (CID 137115605) is 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine.
What is the SMILES notation for 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?
The canonical SMILES for 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is NC1CN(c2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cc(F)cc(OCCN8CCCC8)c7)cccc6[nH]5)c4c3)n2)C1.
What is the InChIKey of 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?
The InChIKey is SGTJBTVRXAQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O/c35-23-12-22(13-25(15-23)44-11-10-42-8-1-2-9-42)26-4-3-5-29-27(26)16-31(38-29)34-28-14-21(6-7-30(28)40-41-34)32-17-37-18-33(39-32)43-19-24(36)20-43/h3-7,12-18,24,38H,1-2,8-11,19-20,36H2,(H,40,41).
What are the key properties of 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine?
1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 588.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 137115605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).