N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C32H31FN10O3S — CID 130400368

IUPACN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3c2ncn3-c2n[nH]c3ncc(-c4cncc(NC(=O)CC5CCNCC5)c4)cc23)c1
InChIInChI=1S/C32H31FN10O3S/c1-47(45,46)39-14-20-8-21(11-24(33)9-20)26-4-7-36-32-29(26)38-18-43(32)31-27-13-23(16-37-30(27)41-42-31)22-12-25(17-35-15-22)40-28(44)10-19-2-5-34-6-3-19/h4,7-9,11-13,15-19,34,39H,2-3,5-6,10,14H2,1H3,(H,40,44)(H,37,41,42)
InChIKeyPCZCDTVJRXOOSJ-UHFFFAOYSA-N
MW654.73 g/mol
LogP3.94
Rot. Bonds9

About N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 130400368) has the molecular formula C32H31FN10O3S and a molecular weight of 654.73 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID130400368
Molecular FormulaC32H31FN10O3S
Molecular Weight654.73 g/mol
Exact Mass654.23
IUPAC NameN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3c2ncn3-c2n[nH]c3ncc(-c4cncc(NC(=O)CC5CCNCC5)c4)cc23)c1
InChIInChI=1S/C32H31FN10O3S/c1-47(45,46)39-14-20-8-21(11-24(33)9-20)26-4-7-36-32-29(26)38-18-43(32)31-27-13-23(16-37-30(27)41-42-31)22-12-25(17-35-15-22)40-28(44)10-19-2-5-34-6-3-19/h4,7-9,11-13,15-19,34,39H,2-3,5-6,10,14H2,1H3,(H,40,44)(H,37,41,42)
InChIKeyPCZCDTVJRXOOSJ-UHFFFAOYSA-N
XLogP3.94
TPSA172.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.73
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 130400368) is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3c2ncn3-c2n[nH]c3ncc(-c4cncc(NC(=O)CC5CCNCC5)c4)cc23)c1.
What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is PCZCDTVJRXOOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN10O3S/c1-47(45,46)39-14-20-8-21(11-24(33)9-20)26-4-7-36-32-29(26)38-18-43(32)31-27-13-23(16-37-30(27)41-42-31)22-12-25(17-35-15-22)40-28(44)10-19-2-5-34-6-3-19/h4,7-9,11-13,15-19,34,39H,2-3,5-6,10,14H2,1H3,(H,40,44)(H,37,41,42).
What are the key properties of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 654.73 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 130400368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).