N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide

C22H25ClN6O — CID 140560323

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1
InChIInChI=1S/C22H25ClN6O/c23-19-10-13(17-12-26-21-16(17)2-1-8-25-21)11-20(29-19)27-14-3-5-15(6-4-14)28-22(30)18-7-9-24-18/h1-2,8,10-12,14-15,18,24H,3-7,9H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyRSMXULQRENUDRU-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide (PubChem CID 140560323) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide
PubChem CID140560323
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1
InChIInChI=1S/C22H25ClN6O/c23-19-10-13(17-12-26-21-16(17)2-1-8-25-21)11-20(29-19)27-14-3-5-15(6-4-14)28-22(30)18-7-9-24-18/h1-2,8,10-12,14-15,18,24H,3-7,9H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyRSMXULQRENUDRU-UHFFFAOYSA-N
XLogP3.48
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide (CID 140560323) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide is O=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide?
The InChIKey is RSMXULQRENUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-19-10-13(17-12-26-21-16(17)2-1-8-25-21)11-20(29-19)27-14-3-5-15(6-4-14)28-22(30)18-7-9-24-18/h1-2,8,10-12,14-15,18,24H,3-7,9H2,(H,25,26)(H,27,29)(H,28,30).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]azetidine-2-carboxamide is sourced from PubChem (CID 140560323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).