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

C30H25F2N5 — CID 137088895

IUPAC3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(C7=CCC=C7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C30H25F2N5/c31-30(32)10-11-37(18-30)17-19-12-22(16-33-15-19)21-8-9-27-25(13-21)29(36-35-27)28-14-24-23(20-4-1-2-5-20)6-3-7-26(24)34-28/h1,3-9,12-16,34H,2,10-11,17-18H2,(H,35,36)
InChIKeyGRSFAMKYDQFPAL-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.96
Rot. Bonds5

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

3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole (PubChem CID 137088895) has the molecular formula C30H25F2N5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
PubChem CID137088895
Molecular FormulaC30H25F2N5
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(C7=CCC=C7)cccc6[nH]5)c4c3)c2)C1
InChIInChI=1S/C30H25F2N5/c31-30(32)10-11-37(18-30)17-19-12-22(16-33-15-19)21-8-9-27-25(13-21)29(36-35-27)28-14-24-23(20-4-1-2-5-20)6-3-7-26(24)34-28/h1,3-9,12-16,34H,2,10-11,17-18H2,(H,35,36)
InChIKeyGRSFAMKYDQFPAL-UHFFFAOYSA-N
XLogP6.96
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole (CID 137088895) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(C7=CCC=C7)cccc6[nH]5)c4c3)c2)C1.
What is the InChIKey of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?
The InChIKey is GRSFAMKYDQFPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5/c31-30(32)10-11-37(18-30)17-19-12-22(16-33-15-19)21-8-9-27-25(13-21)29(36-35-27)28-14-24-23(20-4-1-2-5-20)6-3-7-26(24)34-28/h1,3-9,12-16,34H,2,10-11,17-18H2,(H,35,36).
What are the key properties of 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?
3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole has a molecular weight of 493.56 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-indol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137088895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).