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

C31H32ClN7O — CID 87191676

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CN(Cc2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C31H32ClN7O/c32-28-13-21(26-15-35-30-25(26)2-1-10-34-30)14-29(38-28)36-23-5-7-24(8-6-23)37-31(40)22-17-39(18-22)16-19-3-4-20-9-11-33-27(20)12-19/h1-4,9-15,22-24,33H,5-8,16-18H2,(H,34,35)(H,36,38)(H,37,40)
InChIKeyXXNKTCJAQYXYCB-UHFFFAOYSA-N
MW554.10 g/mol
LogP5.73
Rot. Bonds7

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

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide (PubChem CID 87191676) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide
PubChem CID87191676
Molecular FormulaC31H32ClN7O
Molecular Weight554.10 g/mol
Exact Mass553.24
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CN(Cc2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C31H32ClN7O/c32-28-13-21(26-15-35-30-25(26)2-1-10-34-30)14-29(38-28)36-23-5-7-24(8-6-23)37-31(40)22-17-39(18-22)16-19-3-4-20-9-11-33-27(20)12-19/h1-4,9-15,22-24,33H,5-8,16-18H2,(H,34,35)(H,36,38)(H,37,40)
InChIKeyXXNKTCJAQYXYCB-UHFFFAOYSA-N
XLogP5.73
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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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]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide (CID 87191676) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide is O=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CN(Cc2ccc3cc[nH]c3c2)C1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide?
The InChIKey is XXNKTCJAQYXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O/c32-28-13-21(26-15-35-30-25(26)2-1-10-34-30)14-29(38-28)36-23-5-7-24(8-6-23)37-31(40)22-17-39(18-22)16-19-3-4-20-9-11-33-27(20)12-19/h1-4,9-15,22-24,33H,5-8,16-18H2,(H,34,35)(H,36,38)(H,37,40).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide has a molecular weight of 554.10 g/mol, XLogP of 5.73, 7 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]-1-(1H-indol-6-ylmethyl)azetidine-3-carboxamide is sourced from PubChem (CID 87191676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).