5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole

C30H24F2N6 — CID 137088856

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccccn7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C30H24F2N6/c31-30(32)9-11-38(18-30)17-19-12-21(16-33-15-19)20-7-8-27-24(13-20)29(37-36-27)28-14-23-22(4-3-6-26(23)35-28)25-5-1-2-10-34-25/h1-8,10,12-16,35H,9,11,17-18H2,(H,36,37)
InChIKeyWFZYQCWCTUOAFD-UHFFFAOYSA-N
MW506.56 g/mol
LogP6.68
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole (PubChem CID 137088856) has the molecular formula C30H24F2N6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole
PubChem CID137088856
Molecular FormulaC30H24F2N6
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccccn7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C30H24F2N6/c31-30(32)9-11-38(18-30)17-19-12-21(16-33-15-19)20-7-8-27-24(13-20)29(37-36-27)28-14-23-22(4-3-6-26(23)35-28)25-5-1-2-10-34-25/h1-8,10,12-16,35H,9,11,17-18H2,(H,36,37)
InChIKeyWFZYQCWCTUOAFD-UHFFFAOYSA-N
XLogP6.68
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole (CID 137088856) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccccn7)cccc6[nH]5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole?
The InChIKey is WFZYQCWCTUOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6/c31-30(32)9-11-38(18-30)17-19-12-21(16-33-15-19)20-7-8-27-24(13-20)29(37-36-27)28-14-23-22(4-3-6-26(23)35-28)25-5-1-2-10-34-25/h1-8,10,12-16,35H,9,11,17-18H2,(H,36,37).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole has a molecular weight of 506.56 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-indazole is sourced from PubChem (CID 137088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).