4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride

C22H27Cl4FN4O — CID 53362103

IUPAC4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride
SMILESC[C@@H](Oc1c(N)ncc2c1ccn2CCC1CCNCC1)c1c(Cl)ccc(F)c1Cl.Cl.Cl
InChIInChI=1S/C22H25Cl2FN4O.2ClH/c1-13(19-16(23)2-3-17(25)20(19)24)30-21-15-7-11-29(18(15)12-28-22(21)26)10-6-14-4-8-27-9-5-14;;/h2-3,7,11-14,27H,4-6,8-10H2,1H3,(H2,26,28);2*1H/t13-;;/m1../s1
InChIKeyUZAOJOZIXTUWGI-FFXKMJQXSA-N
MW524.30 g/mol
LogP6.44
Rot. Bonds6

About 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride

4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride (PubChem CID 53362103) has the molecular formula C22H27Cl4FN4O and a molecular weight of 524.30 g/mol. Its IUPAC name is 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride
PubChem CID53362103
Molecular FormulaC22H27Cl4FN4O
Molecular Weight524.30 g/mol
Exact Mass522.09
IUPAC Name4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride
SMILESC[C@@H](Oc1c(N)ncc2c1ccn2CCC1CCNCC1)c1c(Cl)ccc(F)c1Cl.Cl.Cl
InChIInChI=1S/C22H25Cl2FN4O.2ClH/c1-13(19-16(23)2-3-17(25)20(19)24)30-21-15-7-11-29(18(15)12-28-22(21)26)10-6-14-4-8-27-9-5-14;;/h2-3,7,11-14,27H,4-6,8-10H2,1H3,(H2,26,28);2*1H/t13-;;/m1../s1
InChIKeyUZAOJOZIXTUWGI-FFXKMJQXSA-N
XLogP6.44
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride?
The IUPAC name of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride (CID 53362103) is 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride.
What is the SMILES notation for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride?
The canonical SMILES for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride is C[C@@H](Oc1c(N)ncc2c1ccn2CCC1CCNCC1)c1c(Cl)ccc(F)c1Cl.Cl.Cl.
What is the InChIKey of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride?
The InChIKey is UZAOJOZIXTUWGI-FFXKMJQXSA-N. The full InChI is InChI=1S/C22H25Cl2FN4O.2ClH/c1-13(19-16(23)2-3-17(25)20(19)24)30-21-15-7-11-29(18(15)12-28-22(21)26)10-6-14-4-8-27-9-5-14;;/h2-3,7,11-14,27H,4-6,8-10H2,1H3,(H2,26,28);2*1H/t13-;;/m1../s1.
What are the key properties of 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride?
4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride has a molecular weight of 524.30 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-(2-piperidin-4-ylethyl)pyrrolo[2,3-c]pyridin-5-amine;dihydrochloride is sourced from PubChem (CID 53362103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).