N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

C26H26ClN5O — CID 50939856

IUPACN-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1
InChIInChI=1S/C26H26ClN5O/c1-16(33)30-21-9-5-6-17(10-21)19-11-22-23(15-29-26(22)28-14-19)18-12-24(27)32-25(13-18)31-20-7-3-2-4-8-20/h5-6,9-15,20H,2-4,7-8H2,1H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeySDXGQVBZDRQVAK-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.65
Rot. Bonds5

About N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 50939856) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
PubChem CID50939856
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC NameN-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1
InChIInChI=1S/C26H26ClN5O/c1-16(33)30-21-9-5-6-17(10-21)19-11-22-23(15-29-26(22)28-14-19)18-12-24(27)32-25(13-18)31-20-7-3-2-4-8-20/h5-6,9-15,20H,2-4,7-8H2,1H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeySDXGQVBZDRQVAK-UHFFFAOYSA-N
XLogP6.65
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.65
H-Bond Donors ≤ 53
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-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (CID 50939856) is N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The InChIKey is SDXGQVBZDRQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-16(33)30-21-9-5-6-17(10-21)19-11-22-23(15-29-26(22)28-14-19)18-12-24(27)32-25(13-18)31-20-7-3-2-4-8-20/h5-6,9-15,20H,2-4,7-8H2,1H3,(H,28,29)(H,30,33)(H,31,32).
What are the key properties of N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 459.98 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 50939856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).