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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Related Compounds

5-[8-fluoro-3-[(1S)-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
CID 57691059
US10071079, Example 134
CID 132272038
US10071079, Example 160
CID 132272057
US10071079, Example 868
CID 132272700
US10071079, Example 875
CID 132272708
US10071079, Example 991
CID 132272823
US10544143, Example 1067
CID 138687106
5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-thiazole
CID 118732958
US10071079, Example 156
CID 132272053
US10071079, Example 154
CID 132272059
US10071079, Example 349
CID 132272226
US10071079, Example 992
CID 132272832

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).