2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

C31H28N8O — CID 138604193

IUPAC2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C31H28N8O/c40-28(12-19-4-2-1-3-5-19)36-23-13-21(16-33-18-23)22-14-26-29(38-39-31(26)35-17-22)27-15-25-24(8-11-34-30(25)37-27)20-6-9-32-10-7-20/h6-11,13-19H,1-5,12H2,(H,34,37)(H,36,40)(H,35,38,39)
InChIKeyLTQRYVKOUHREEI-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.53
Rot. Bonds6

About 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 138604193) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID138604193
Molecular FormulaC31H28N8O
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C31H28N8O/c40-28(12-19-4-2-1-3-5-19)36-23-13-21(16-33-18-23)22-14-26-29(38-39-31(26)35-17-22)27-15-25-24(8-11-34-30(25)37-27)20-6-9-32-10-7-20/h6-11,13-19H,1-5,12H2,(H,34,37)(H,36,40)(H,35,38,39)
InChIKeyLTQRYVKOUHREEI-UHFFFAOYSA-N
XLogP6.53
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide with MolForge

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Related Compounds

2-cyclohexyl-N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 138603966
2-cyclohexyl-N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137116632
N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250464
2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041397
N-[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 138604176
2-cyclohexyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 137112220
N-[5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137040727
N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 138604128
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 138604192
2-cyclohexyl-N-[5-[3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137057007
2-cyclohexyl-N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137056778
2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312029

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 138604193) is 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is LTQRYVKOUHREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c40-28(12-19-4-2-1-3-5-19)36-23-13-21(16-33-18-23)22-14-26-29(38-39-31(26)35-17-22)27-15-25-24(8-11-34-30(25)37-27)20-6-9-32-10-7-20/h6-11,13-19H,1-5,12H2,(H,34,37)(H,36,40)(H,35,38,39).
What are the key properties of 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 528.62 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 138604193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).