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

C27H23FN6OS — CID 137283103

IUPAC2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C27H23FN6OS/c1-34(2)9-10-35-18-11-17(14-29-15-18)16-3-4-22-21(12-16)26(33-32-22)23-13-20-19(7-8-30-27(20)31-23)24-5-6-25(28)36-24/h3-8,11-15H,9-10H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJBIPYHVQGTXOQN-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.98
Rot. Bonds7

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

2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 137283103) has the molecular formula C27H23FN6OS and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID137283103
Molecular FormulaC27H23FN6OS
Molecular Weight498.59 g/mol
Exact Mass498.16
IUPAC Name2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C27H23FN6OS/c1-34(2)9-10-35-18-11-17(14-29-15-18)16-3-4-22-21(12-16)26(33-32-22)23-13-20-19(7-8-30-27(20)31-23)24-5-6-25(28)36-24/h3-8,11-15H,9-10H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJBIPYHVQGTXOQN-UHFFFAOYSA-N
XLogP5.98
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]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-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 137283103) is 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is JBIPYHVQGTXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6OS/c1-34(2)9-10-35-18-11-17(14-29-15-18)16-3-4-22-21(12-16)26(33-32-22)23-13-20-19(7-8-30-27(20)31-23)24-5-6-25(28)36-24/h3-8,11-15H,9-10H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 498.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137283103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).