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

C29H23F2N5O — CID 137115319

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C29H23F2N5O/c30-29(31)7-8-36(17-29)15-18-10-21(14-32-13-18)19-4-5-26-24(11-19)28(35-34-26)27-12-23-22(20-6-9-37-16-20)2-1-3-25(23)33-27/h1-6,9-14,16,33H,7-8,15,17H2,(H,34,35)
InChIKeyVANFZGBTCJSKJS-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.87
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole (PubChem CID 137115319) has the molecular formula C29H23F2N5O and a molecular weight of 495.53 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole
PubChem CID137115319
Molecular FormulaC29H23F2N5O
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C29H23F2N5O/c30-29(31)7-8-36(17-29)15-18-10-21(14-32-13-18)19-4-5-26-24(11-19)28(35-34-26)27-12-23-22(20-6-9-37-16-20)2-1-3-25(23)33-27/h1-6,9-14,16,33H,7-8,15,17H2,(H,34,35)
InChIKeyVANFZGBTCJSKJS-UHFFFAOYSA-N
XLogP6.87
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.87
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-(furan-3-yl)-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole (CID 137115319) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-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-(furan-3-yl)-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccoc7)cccc6[nH]5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole?
The InChIKey is VANFZGBTCJSKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O/c30-29(31)7-8-36(17-29)15-18-10-21(14-32-13-18)19-4-5-26-24(11-19)28(35-34-26)27-12-23-22(20-6-9-37-16-20)2-1-3-25(23)33-27/h1-6,9-14,16,33H,7-8,15,17H2,(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(furan-3-yl)-1H-indol-2-yl]-1H-indazole has a molecular weight of 495.53 g/mol, XLogP of 6.87, 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-(furan-3-yl)-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 137115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).