N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C20H16ClFN4 — CID 130364680

IUPACN-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESFc1nc(NCc2ccccc2)cc(Cl)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H16ClFN4/c21-17-10-18(24-11-13-5-2-1-3-6-13)26-19(22)16(17)9-14-12-25-20-15(14)7-4-8-23-20/h1-8,10,12H,9,11H2,(H,23,25)(H,24,26)
InChIKeyTYFINMMMNCFLJS-UHFFFAOYSA-N
MW366.83 g/mol
LogP4.95
Rot. Bonds5

About N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 130364680) has the molecular formula C20H16ClFN4 and a molecular weight of 366.83 g/mol. Its IUPAC name is N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID130364680
Molecular FormulaC20H16ClFN4
Molecular Weight366.83 g/mol
Exact Mass366.10
IUPAC NameN-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESFc1nc(NCc2ccccc2)cc(Cl)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H16ClFN4/c21-17-10-18(24-11-13-5-2-1-3-6-13)26-19(22)16(17)9-14-12-25-20-15(14)7-4-8-23-20/h1-8,10,12H,9,11H2,(H,23,25)(H,24,26)
InChIKeyTYFINMMMNCFLJS-UHFFFAOYSA-N
XLogP4.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 54.95
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-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 130364680) is N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is Fc1nc(NCc2ccccc2)cc(Cl)c1Cc1c[nH]c2ncccc12.
What is the InChIKey of N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is TYFINMMMNCFLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4/c21-17-10-18(24-11-13-5-2-1-3-6-13)26-19(22)16(17)9-14-12-25-20-15(14)7-4-8-23-20/h1-8,10,12H,9,11H2,(H,23,25)(H,24,26).
What are the key properties of N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 366.83 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 130364680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).