N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C21H18ClFN4O — CID 52933545

IUPACN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
InChIInChI=1S/C21H18ClFN4O/c1-28-17-9-18-15(11-25-21(18)26-12-17)8-14-4-7-19(27-20(14)23)24-10-13-2-5-16(22)6-3-13/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyPOUGJCUMNASOCH-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.96
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52933545) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52933545
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC NameN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
InChIInChI=1S/C21H18ClFN4O/c1-28-17-9-18-15(11-25-21(18)26-12-17)8-14-4-7-19(27-20(14)23)24-10-13-2-5-16(22)6-3-13/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyPOUGJCUMNASOCH-UHFFFAOYSA-N
XLogP4.96
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52933545) is N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is POUGJCUMNASOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-28-17-9-18-15(11-25-21(18)26-12-17)8-14-4-7-19(27-20(14)23)24-10-13-2-5-16(22)6-3-13/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 396.85 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52933545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).