N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine

C22H21Cl2FN6 — CID 46235049

IUPACN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESFc1ccc(Cl)c(CNn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c1Cl
InChIInChI=1S/C22H21Cl2FN6/c23-18-1-2-19(25)22(24)17(18)12-29-30-8-5-20-21(30)9-14(10-27-20)15-11-28-31(13-15)16-3-6-26-7-4-16/h1-2,5,8-11,13,16,26,29H,3-4,6-7,12H2
InChIKeyJKZSQDGIBBCJLJ-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.01
Rot. Bonds5

About N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (PubChem CID 46235049) has the molecular formula C22H21Cl2FN6 and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.

Molecular Properties

Compound NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
PubChem CID46235049
Molecular FormulaC22H21Cl2FN6
Molecular Weight459.36 g/mol
Exact Mass458.12
IUPAC NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESFc1ccc(Cl)c(CNn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c1Cl
InChIInChI=1S/C22H21Cl2FN6/c23-18-1-2-19(25)22(24)17(18)12-29-30-8-5-20-21(30)9-14(10-27-20)15-11-28-31(13-15)16-3-6-26-7-4-16/h1-2,5,8-11,13,16,26,29H,3-4,6-7,12H2
InChIKeyJKZSQDGIBBCJLJ-UHFFFAOYSA-N
XLogP5.01
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (CID 46235049) is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.
What is the SMILES notation for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The canonical SMILES for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is Fc1ccc(Cl)c(CNn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c1Cl.
What is the InChIKey of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The InChIKey is JKZSQDGIBBCJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6/c23-18-1-2-19(25)22(24)17(18)12-29-30-8-5-20-21(30)9-14(10-27-20)15-11-28-31(13-15)16-3-6-26-7-4-16/h1-2,5,8-11,13,16,26,29H,3-4,6-7,12H2.
What are the key properties of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine has a molecular weight of 459.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is sourced from PubChem (CID 46235049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).