3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

C24H16FN5OS — CID 137111912

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C24H16FN5OS/c1-31-15-8-14(11-26-12-15)13-2-3-19-18(9-13)23(30-29-19)20-10-17-16(6-7-27-24(17)28-20)21-4-5-22(25)32-21/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyLCHZIBYAVJCREB-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.04
Rot. Bonds4

About 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (PubChem CID 137111912) has the molecular formula C24H16FN5OS and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
PubChem CID137111912
Molecular FormulaC24H16FN5OS
Molecular Weight441.49 g/mol
Exact Mass441.11
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C24H16FN5OS/c1-31-15-8-14(11-26-12-15)13-2-3-19-18(9-13)23(30-29-19)20-10-17-16(6-7-27-24(17)28-20)21-4-5-22(25)32-21/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyLCHZIBYAVJCREB-UHFFFAOYSA-N
XLogP6.04
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (CID 137111912) is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole?
The InChIKey is LCHZIBYAVJCREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5OS/c1-31-15-8-14(11-26-12-15)13-2-3-19-18(9-13)23(30-29-19)20-10-17-16(6-7-27-24(17)28-20)21-4-5-22(25)32-21/h2-12H,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole?
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole has a molecular weight of 441.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137111912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).