N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C25H24ClN5O2 — CID 138560915

IUPACN-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CC3CCCC(C2)N3C(=O)c2ccnc(Cl)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C25H24ClN5O2/c26-21-12-15(6-8-27-21)25(33)31-17-2-1-3-18(31)11-16(10-17)20-13-22(30-24(32)14-4-5-14)29-23-19(20)7-9-28-23/h6-10,12-14,17-18H,1-5,11H2,(H2,28,29,30,32)
InChIKeyHKGADTURKHZTKD-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.81
Rot. Bonds4

About N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560915) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560915
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CC3CCCC(C2)N3C(=O)c2ccnc(Cl)c2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C25H24ClN5O2/c26-21-12-15(6-8-27-21)25(33)31-17-2-1-3-18(31)11-16(10-17)20-13-22(30-24(32)14-4-5-14)29-23-19(20)7-9-28-23/h6-10,12-14,17-18H,1-5,11H2,(H2,28,29,30,32)
InChIKeyHKGADTURKHZTKD-UHFFFAOYSA-N
XLogP4.81
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.81
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-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560915) is N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(C2=CC3CCCC(C2)N3C(=O)c2ccnc(Cl)c2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is HKGADTURKHZTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-21-12-15(6-8-27-21)25(33)31-17-2-1-3-18(31)11-16(10-17)20-13-22(30-24(32)14-4-5-14)29-23-19(20)7-9-28-23/h6-10,12-14,17-18H,1-5,11H2,(H2,28,29,30,32).
What are the key properties of N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 461.95 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(2-chloropyridine-4-carbonyl)-9-azabicyclo[3.3.1]non-2-en-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).