2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C30H27FN6O2 — CID 137313216

IUPAC2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C30H27FN6O2/c1-37(2)8-9-39-23-12-20(16-32-17-23)18-4-5-27-24(13-18)30(36-35-27)28-15-25-26(34-28)6-7-33-29(25)19-10-21(31)14-22(11-19)38-3/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36)
InChIKeyJAEBCPAZXNJEGS-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.92
Rot. Bonds8

About 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 137313216) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID137313216
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Name2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C30H27FN6O2/c1-37(2)8-9-39-23-12-20(16-32-17-23)18-4-5-27-24(13-18)30(36-35-27)28-15-25-26(34-28)6-7-33-29(25)19-10-21(31)14-22(11-19)38-3/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36)
InChIKeyJAEBCPAZXNJEGS-UHFFFAOYSA-N
XLogP5.92
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 137313216) is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1.
What is the InChIKey of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is JAEBCPAZXNJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-37(2)8-9-39-23-12-20(16-32-17-23)18-4-5-27-24(13-18)30(36-35-27)28-15-25-26(34-28)6-7-33-29(25)19-10-21(31)14-22(11-19)38-3/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36).
What are the key properties of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 522.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137313216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).