N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C33H32FN9O3S — CID 137040043

IUPACN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)39-13-20-6-21(9-24(34)7-20)28-17-37-18-30-26(28)12-29(41-30)32-27-11-23(15-38-33(27)43-42-32)22-10-25(16-36-14-22)40-31(44)8-19-2-4-35-5-3-19/h6-7,9-12,14-19,35,39,41H,2-5,8,13H2,1H3,(H,40,44)(H,38,42,43)
InChIKeySHDUKWIERPURGB-UHFFFAOYSA-N
MW653.74 g/mol
LogP4.75
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137040043) has the molecular formula C33H32FN9O3S and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137040043
Molecular FormulaC33H32FN9O3S
Molecular Weight653.74 g/mol
Exact Mass653.23
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)39-13-20-6-21(9-24(34)7-20)28-17-37-18-30-26(28)12-29(41-30)32-27-11-23(15-38-33(27)43-42-32)22-10-25(16-36-14-22)40-31(44)8-19-2-4-35-5-3-19/h6-7,9-12,14-19,35,39,41H,2-5,8,13H2,1H3,(H,40,44)(H,38,42,43)
InChIKeySHDUKWIERPURGB-UHFFFAOYSA-N
XLogP4.75
TPSA170.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137040043) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is SHDUKWIERPURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN9O3S/c1-47(45,46)39-13-20-6-21(9-24(34)7-20)28-17-37-18-30-26(28)12-29(41-30)32-27-11-23(15-38-33(27)43-42-32)22-10-25(16-36-14-22)40-31(44)8-19-2-4-35-5-3-19/h6-7,9-12,14-19,35,39,41H,2-5,8,13H2,1H3,(H,40,44)(H,38,42,43).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 653.74 g/mol, XLogP of 4.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).