5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole

C21H22Cl2FN3O — CID 70852749

IUPAC5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole
SMILESF[C@H]1CCN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C21H22Cl2FN3O/c22-16-4-2-15(3-5-16)13-27-20-7-6-17(23)12-19(20)21(25-27)28-11-1-9-26-10-8-18(24)14-26/h2-7,12,18H,1,8-11,13-14H2/t18-/m0/s1
InChIKeyINLNFOPLECXJTQ-SFHVURJKSA-N
MW422.33 g/mol
LogP5.20
Rot. Bonds7

About 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole

5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole (PubChem CID 70852749) has the molecular formula C21H22Cl2FN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole.

Molecular Properties

Compound Name5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole
PubChem CID70852749
Molecular FormulaC21H22Cl2FN3O
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole
SMILESF[C@H]1CCN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C21H22Cl2FN3O/c22-16-4-2-15(3-5-16)13-27-20-7-6-17(23)12-19(20)21(25-27)28-11-1-9-26-10-8-18(24)14-26/h2-7,12,18H,1,8-11,13-14H2/t18-/m0/s1
InChIKeyINLNFOPLECXJTQ-SFHVURJKSA-N
XLogP5.20
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole?
The IUPAC name of 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole (CID 70852749) is 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole.
What is the SMILES notation for 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole?
The canonical SMILES for 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole is F[C@H]1CCN(CCCOc2nn(Cc3ccc(Cl)cc3)c3ccc(Cl)cc23)C1.
What is the InChIKey of 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole?
The InChIKey is INLNFOPLECXJTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O/c22-16-4-2-15(3-5-16)13-27-20-7-6-17(23)12-19(20)21(25-27)28-11-1-9-26-10-8-18(24)14-26/h2-7,12,18H,1,8-11,13-14H2/t18-/m0/s1.
What are the key properties of 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole?
5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole has a molecular weight of 422.33 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole is sourced from PubChem (CID 70852749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).