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

C30H27FN6O2 — CID 137312860

IUPAC2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H27FN6O2/c1-37(2)8-9-39-22-11-19(10-21(31)14-22)29-25-15-28(34-26(25)6-7-33-29)30-24-13-18(4-5-27(24)35-36-30)20-12-23(38-3)17-32-16-20/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36)
InChIKeyLXYMUBJVOKAXNV-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.92
Rot. Bonds8

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

2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137312860) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137312860
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Name2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H27FN6O2/c1-37(2)8-9-39-22-11-19(10-21(31)14-22)29-25-15-28(34-26(25)6-7-33-29)30-24-13-18(4-5-27(24)35-36-30)20-12-23(38-3)17-32-16-20/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36)
InChIKeyLXYMUBJVOKAXNV-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137312860) is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is LXYMUBJVOKAXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-37(2)8-9-39-22-11-19(10-21(31)14-22)29-25-15-28(34-26(25)6-7-33-29)30-24-13-18(4-5-27(24)35-36-30)20-12-23(38-3)17-32-16-20/h4-7,10-17,34H,8-9H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-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-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137312860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).