N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C20H18BrN5O2 — CID 138572178

IUPACN-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCC1CN(C(=O)c2cncc(Br)c2)CC=C1c1cc(NC=O)nc2[nH]ccc12
InChIInChI=1S/C20H18BrN5O2/c1-12-10-26(20(28)13-6-14(21)9-22-8-13)5-3-15(12)17-7-18(24-11-27)25-19-16(17)2-4-23-19/h2-4,6-9,11-12H,5,10H2,1H3,(H2,23,24,25,27)
InChIKeyRERZPJQHZCWVHO-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.46
Rot. Bonds4

About N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 138572178) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID138572178
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC NameN-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCC1CN(C(=O)c2cncc(Br)c2)CC=C1c1cc(NC=O)nc2[nH]ccc12
InChIInChI=1S/C20H18BrN5O2/c1-12-10-26(20(28)13-6-14(21)9-22-8-13)5-3-15(12)17-7-18(24-11-27)25-19-16(17)2-4-23-19/h2-4,6-9,11-12H,5,10H2,1H3,(H2,23,24,25,27)
InChIKeyRERZPJQHZCWVHO-UHFFFAOYSA-N
XLogP3.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 138572178) is N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is CC1CN(C(=O)c2cncc(Br)c2)CC=C1c1cc(NC=O)nc2[nH]ccc12.
What is the InChIKey of N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is RERZPJQHZCWVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-12-10-26(20(28)13-6-14(21)9-22-8-13)5-3-15(12)17-7-18(24-11-27)25-19-16(17)2-4-23-19/h2-4,6-9,11-12H,5,10H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 440.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-bromopyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 138572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).