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

C21H18ClFN4 — CID 52933059

IUPACN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
InChIInChI=1S/C21H18ClFN4/c1-13-8-18-16(12-26-21(18)25-10-13)9-15-4-7-19(27-20(15)23)24-11-14-2-5-17(22)6-3-14/h2-8,10,12H,9,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyRGSPRFITFUDSTA-UHFFFAOYSA-N
MW380.85 g/mol
LogP5.26
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52933059) has the molecular formula C21H18ClFN4 and a molecular weight of 380.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52933059
Molecular FormulaC21H18ClFN4
Molecular Weight380.85 g/mol
Exact Mass380.12
IUPAC NameN-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
InChIInChI=1S/C21H18ClFN4/c1-13-8-18-16(12-26-21(18)25-10-13)9-15-4-7-19(27-20(15)23)24-11-14-2-5-17(22)6-3-14/h2-8,10,12H,9,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyRGSPRFITFUDSTA-UHFFFAOYSA-N
XLogP5.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52933059) is N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is RGSPRFITFUDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4/c1-13-8-18-16(12-26-21(18)25-10-13)9-15-4-7-19(27-20(15)23)24-11-14-2-5-17(22)6-3-14/h2-8,10,12H,9,11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 380.85 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52933059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).