3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C28H23FN6S — CID 137114215

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C28H23FN6S/c29-26-6-5-25(36-26)28-21-13-24(32-22(21)7-8-31-28)27-20-12-18(3-4-23(20)33-34-27)19-11-17(14-30-15-19)16-35-9-1-2-10-35/h3-8,11-15,32H,1-2,9-10,16H2,(H,33,34)
InChIKeyJYXQUWHTNBHTDN-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.63
Rot. Bonds5

About 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137114215) has the molecular formula C28H23FN6S and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137114215
Molecular FormulaC28H23FN6S
Molecular Weight494.60 g/mol
Exact Mass494.17
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C28H23FN6S/c29-26-6-5-25(36-26)28-21-13-24(32-22(21)7-8-31-28)27-20-12-18(3-4-23(20)33-34-27)19-11-17(14-30-15-19)16-35-9-1-2-10-35/h3-8,11-15,32H,1-2,9-10,16H2,(H,33,34)
InChIKeyJYXQUWHTNBHTDN-UHFFFAOYSA-N
XLogP6.63
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.63
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[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137114215) is 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is JYXQUWHTNBHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6S/c29-26-6-5-25(36-26)28-21-13-24(32-22(21)7-8-31-28)27-20-12-18(3-4-23(20)33-34-27)19-11-17(14-30-15-19)16-35-9-1-2-10-35/h3-8,11-15,32H,1-2,9-10,16H2,(H,33,34).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 494.60 g/mol, XLogP of 6.63, 5 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[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137114215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).