4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole

C34H37FN6O — CID 137114782

IUPAC4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCCC6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C34H37FN6O/c35-27-16-25(17-28(18-27)42-14-13-40-9-4-5-10-40)29-7-6-8-31-30(29)19-33(37-31)34-20-32(38-39-34)26-15-24(21-36-22-26)23-41-11-2-1-3-12-41/h6-8,15-22,37H,1-5,9-14,23H2,(H,38,39)
InChIKeyBJBXFLZMWBHRSG-UHFFFAOYSA-N
MW564.71 g/mol
LogP6.89
Rot. Bonds9

About 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole (PubChem CID 137114782) has the molecular formula C34H37FN6O and a molecular weight of 564.71 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
PubChem CID137114782
Molecular FormulaC34H37FN6O
Molecular Weight564.71 g/mol
Exact Mass564.30
IUPAC Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCCC6)c5)n[nH]4)cc23)c1
InChIInChI=1S/C34H37FN6O/c35-27-16-25(17-28(18-27)42-14-13-40-9-4-5-10-40)29-7-6-8-31-30(29)19-33(37-31)34-20-32(38-39-34)26-15-24(21-36-22-26)23-41-11-2-1-3-12-41/h6-8,15-22,37H,1-5,9-14,23H2,(H,38,39)
InChIKeyBJBXFLZMWBHRSG-UHFFFAOYSA-N
XLogP6.89
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole (CID 137114782) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4cc(-c5cncc(CN6CCCCC6)c5)n[nH]4)cc23)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
The InChIKey is BJBXFLZMWBHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O/c35-27-16-25(17-28(18-27)42-14-13-40-9-4-5-10-40)29-7-6-8-31-30(29)19-33(37-31)34-20-32(38-39-34)26-15-24(21-36-22-26)23-41-11-2-1-3-12-41/h6-8,15-22,37H,1-5,9-14,23H2,(H,38,39).
What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole?
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole has a molecular weight of 564.71 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 137114782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).