N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

C18H19ClN4O2 — CID 154633516

IUPACN-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESO=CN(c1cc(C2=CCN(C(=O)CCl)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H19ClN4O2/c19-10-17(25)22-7-4-12(5-8-22)15-9-16(23(11-24)13-1-2-13)21-18-14(15)3-6-20-18/h3-4,6,9,11,13H,1-2,5,7-8,10H2,(H,20,21)
InChIKeySVKBGENARNMNAW-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.54
Rot. Bonds5

About N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633516) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

Compound NameN-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
PubChem CID154633516
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESO=CN(c1cc(C2=CCN(C(=O)CCl)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C18H19ClN4O2/c19-10-17(25)22-7-4-12(5-8-22)15-9-16(23(11-24)13-1-2-13)21-18-14(15)3-6-20-18/h3-4,6,9,11,13H,1-2,5,7-8,10H2,(H,20,21)
InChIKeySVKBGENARNMNAW-UHFFFAOYSA-N
XLogP2.54
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The IUPAC name of N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633516) is N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.
What is the SMILES notation for N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The canonical SMILES for N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is O=CN(c1cc(C2=CCN(C(=O)CCl)CC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The InChIKey is SVKBGENARNMNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-10-17(25)22-7-4-12(5-8-22)15-9-16(23(11-24)13-1-2-13)21-18-14(15)3-6-20-18/h3-4,6,9,11,13H,1-2,5,7-8,10H2,(H,20,21).
What are the key properties of N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 358.83 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-chloroacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).