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

C37H38FN9O2 — CID 138603596

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C37H38FN9O2/c38-26-14-24(16-28(17-26)49-12-11-47-9-1-2-10-47)29-5-8-41-37-30(29)18-33(44-37)36-31-19-32(42-22-34(31)45-46-36)25-15-27(21-40-20-25)43-35(48)13-23-3-6-39-7-4-23/h5,8,14-23,39H,1-4,6-7,9-13H2,(H,41,44)(H,43,48)(H,45,46)
InChIKeyKTONIDPHWNIESM-UHFFFAOYSA-N
MW659.77 g/mol
LogP6.17
Rot. Bonds10

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 138603596) has the molecular formula C37H38FN9O2 and a molecular weight of 659.77 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID138603596
Molecular FormulaC37H38FN9O2
Molecular Weight659.77 g/mol
Exact Mass659.31
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESO=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C37H38FN9O2/c38-26-14-24(16-28(17-26)49-12-11-47-9-1-2-10-47)29-5-8-41-37-30(29)18-33(44-37)36-31-19-32(42-22-34(31)45-46-36)25-15-27(21-40-20-25)43-35(48)13-23-3-6-39-7-4-23/h5,8,14-23,39H,1-4,6-7,9-13H2,(H,41,44)(H,43,48)(H,45,46)
InChIKeyKTONIDPHWNIESM-UHFFFAOYSA-N
XLogP6.17
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 138603596) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is KTONIDPHWNIESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN9O2/c38-26-14-24(16-28(17-26)49-12-11-47-9-1-2-10-47)29-5-8-41-37-30(29)18-33(44-37)36-31-19-32(42-22-34(31)45-46-36)25-15-27(21-40-20-25)43-35(48)13-23-3-6-39-7-4-23/h5,8,14-23,39H,1-4,6-7,9-13H2,(H,41,44)(H,43,48)(H,45,46).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 659.77 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 138603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).