N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide

C33H31N5OS — CID 145250567

IUPACN-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide
SMILESCCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c([nH]4)CC=CC=C5c4ccc(C)s4)c3c2)=CC2CC2=C1
InChIInChI=1S/C33H31N5OS/c1-3-4-9-31(39)35-24-14-21-12-20(21)13-22(15-24)23-16-27-32(37-38-33(27)34-18-23)29-17-26-25(30-11-10-19(2)40-30)7-5-6-8-28(26)36-29/h5-7,10-11,13-18,20,36H,3-4,8-9,12H2,1-2H3,(H,35,39)(H,34,37,38)
InChIKeyFOLRGLMDZFRXST-UHFFFAOYSA-N
MW545.71 g/mol
LogP7.40
Rot. Bonds7

About N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide

N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide (PubChem CID 145250567) has the molecular formula C33H31N5OS and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide
PubChem CID145250567
Molecular FormulaC33H31N5OS
Molecular Weight545.71 g/mol
Exact Mass545.22
IUPAC NameN-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide
SMILESCCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c([nH]4)CC=CC=C5c4ccc(C)s4)c3c2)=CC2CC2=C1
InChIInChI=1S/C33H31N5OS/c1-3-4-9-31(39)35-24-14-21-12-20(21)13-22(15-24)23-16-27-32(37-38-33(27)34-18-23)29-17-26-25(30-11-10-19(2)40-30)7-5-6-8-28(26)36-29/h5-7,10-11,13-18,20,36H,3-4,8-9,12H2,1-2H3,(H,35,39)(H,34,37,38)
InChIKeyFOLRGLMDZFRXST-UHFFFAOYSA-N
XLogP7.40
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137042126
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137039545
CID 149319340
CID 149319340
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]butanamide
CID 137056243
N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 138604348
2-(dimethylamino)-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137311975
3,3-dimethyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137040086
2-(dimethylamino)-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041347
N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137041096
N-[5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137103064
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
N-but-1-en-2-yl-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145247114

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide?
The IUPAC name of N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide (CID 145250567) is N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide.
What is the SMILES notation for N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide?
The canonical SMILES for N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide is CCCCC(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c([nH]4)CC=CC=C5c4ccc(C)s4)c3c2)=CC2CC2=C1.
What is the InChIKey of N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide?
The InChIKey is FOLRGLMDZFRXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5OS/c1-3-4-9-31(39)35-24-14-21-12-20(21)13-22(15-24)23-16-27-32(37-38-33(27)34-18-23)29-17-26-25(30-11-10-19(2)40-30)7-5-6-8-28(26)36-29/h5-7,10-11,13-18,20,36H,3-4,8-9,12H2,1-2H3,(H,35,39)(H,34,37,38).
What are the key properties of N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide?
N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide has a molecular weight of 545.71 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-bicyclo[5.1.0]octa-1,3,5-trienyl]pentanamide is sourced from PubChem (CID 145250567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).