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

C32H26F3N5 — CID 137088518

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole
SMILESCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C32H26F3N5/c1-19-9-22(12-24(33)10-19)25-3-2-4-28-26(25)14-30(37-28)31-27-13-21(5-6-29(27)38-39-31)23-11-20(15-36-16-23)17-40-8-7-32(34,35)18-40/h2-6,9-16,37H,7-8,17-18H2,1H3,(H,38,39)
InChIKeyNBGDYEAHIAVAMQ-UHFFFAOYSA-N
MW537.59 g/mol
LogP7.73
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole (PubChem CID 137088518) has the molecular formula C32H26F3N5 and a molecular weight of 537.59 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole
PubChem CID137088518
Molecular FormulaC32H26F3N5
Molecular Weight537.59 g/mol
Exact Mass537.21
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole
SMILESCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
InChIInChI=1S/C32H26F3N5/c1-19-9-22(12-24(33)10-19)25-3-2-4-28-26(25)14-30(37-28)31-27-13-21(5-6-29(27)38-39-31)23-11-20(15-36-16-23)17-40-8-7-32(34,35)18-40/h2-6,9-16,37H,7-8,17-18H2,1H3,(H,38,39)
InChIKeyNBGDYEAHIAVAMQ-UHFFFAOYSA-N
XLogP7.73
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole (CID 137088518) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole is Cc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole?
The InChIKey is NBGDYEAHIAVAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5/c1-19-9-22(12-24(33)10-19)25-3-2-4-28-26(25)14-30(37-28)31-27-13-21(5-6-29(27)38-39-31)23-11-20(15-36-16-23)17-40-8-7-32(34,35)18-40/h2-6,9-16,37H,7-8,17-18H2,1H3,(H,38,39).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole has a molecular weight of 537.59 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 137088518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).