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

C33H29FN6O — CID 137041397

IUPAC2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H29FN6O/c34-24-9-4-8-21(13-24)26-10-5-11-29-27(26)16-30(38-29)32-28-15-23(18-36-33(28)40-39-32)22-14-25(19-35-17-22)37-31(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,36,39,40)
InChIKeyGWNQYCDCBYFDSK-UHFFFAOYSA-N
MW544.63 g/mol
LogP7.88
Rot. Bonds6

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

2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137041397) has the molecular formula C33H29FN6O and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID137041397
Molecular FormulaC33H29FN6O
Molecular Weight544.63 g/mol
Exact Mass544.24
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H29FN6O/c34-24-9-4-8-21(13-24)26-10-5-11-29-27(26)16-30(38-29)32-28-15-23(18-36-33(28)40-39-32)22-14-25(19-35-17-22)37-31(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,36,39,40)
InChIKeyGWNQYCDCBYFDSK-UHFFFAOYSA-N
XLogP7.88
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137041335
2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-6-iodo-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 137103287
2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041274
N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137284122
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-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137310881
N-[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137310834
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
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-(3-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137114114
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 158023221
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 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) is 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-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-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is GWNQYCDCBYFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O/c34-24-9-4-8-21(13-24)26-10-5-11-29-27(26)16-30(38-29)32-28-15-23(18-36-33(28)40-39-32)22-14-25(19-35-17-22)37-31(41)12-20-6-2-1-3-7-20/h4-5,8-11,13-20,38H,1-3,6-7,12H2,(H,37,41)(H,36,39,40).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 7.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137041397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).