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

C30H25FN6 — CID 137034241

IUPAC3-[4-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C30H25FN6/c31-23-6-3-20(4-7-23)29-25-15-28(34-26(25)9-10-33-29)30-24-14-21(5-8-27(24)35-36-30)22-13-19(16-32-17-22)18-37-11-1-2-12-37/h3-10,13-17,34H,1-2,11-12,18H2,(H,35,36)
InChIKeyCUKUYKASAFKELR-UHFFFAOYSA-N
MW488.57 g/mol
LogP6.57
Rot. Bonds5

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

3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137034241) has the molecular formula C30H25FN6 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137034241
Molecular FormulaC30H25FN6
Molecular Weight488.57 g/mol
Exact Mass488.21
IUPAC Name3-[4-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C30H25FN6/c31-23-6-3-20(4-7-23)29-25-15-28(34-26(25)9-10-33-29)30-24-14-21(5-8-27(24)35-36-30)22-13-19(16-32-17-22)18-37-11-1-2-12-37/h3-10,13-17,34H,1-2,11-12,18H2,(H,35,36)
InChIKeyCUKUYKASAFKELR-UHFFFAOYSA-N
XLogP6.57
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137034241) is 3-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(4-fluorophenyl)-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)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is CUKUYKASAFKELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6/c31-23-6-3-20(4-7-23)29-25-15-28(34-26(25)9-10-33-29)30-24-14-21(5-8-27(24)35-36-30)22-13-19(16-32-17-22)18-37-11-1-2-12-37/h3-10,13-17,34H,1-2,11-12,18H2,(H,35,36).
What are the key properties of 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 488.57 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137034241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).