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-methylpropanamide

C34H33FN8O2 — CID 138603539

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-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C34H33FN8O2/c1-20(2)34(44)39-24-12-22(17-36-18-24)29-16-28-31(19-38-29)41-42-32(28)30-15-27-26(5-6-37-33(27)40-30)21-11-23(35)14-25(13-21)45-10-9-43-7-3-4-8-43/h5-6,11-20H,3-4,7-10H2,1-2H3,(H,37,40)(H,39,44)(H,41,42)
InChIKeyJFGOSFIKEXMACB-UHFFFAOYSA-N
MW604.69 g/mol
LogP6.44
Rot. Bonds9

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-methylpropanamide

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-methylpropanamide (PubChem CID 138603539) has the molecular formula C34H33FN8O2 and a molecular weight of 604.69 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-methylpropanamide.

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-methylpropanamide
PubChem CID138603539
Molecular FormulaC34H33FN8O2
Molecular Weight604.69 g/mol
Exact Mass604.27
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-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C34H33FN8O2/c1-20(2)34(44)39-24-12-22(17-36-18-24)29-16-28-31(19-38-29)41-42-32(28)30-15-27-26(5-6-37-33(27)40-30)21-11-23(35)14-25(13-21)45-10-9-43-7-3-4-8-43/h5-6,11-20H,3-4,7-10H2,1-2H3,(H,37,40)(H,39,44)(H,41,42)
InChIKeyJFGOSFIKEXMACB-UHFFFAOYSA-N
XLogP6.44
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methylpropanamide 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-methylpropanamide?
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-methylpropanamide (CID 138603539) 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-methylpropanamide.
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-methylpropanamide?
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-methylpropanamide is CC(C)C(=O)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-methylpropanamide?
The InChIKey is JFGOSFIKEXMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O2/c1-20(2)34(44)39-24-12-22(17-36-18-24)29-16-28-31(19-38-29)41-42-32(28)30-15-27-26(5-6-37-33(27)40-30)21-11-23(35)14-25(13-21)45-10-9-43-7-3-4-8-43/h5-6,11-20H,3-4,7-10H2,1-2H3,(H,37,40)(H,39,44)(H,41,42).
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-methylpropanamide?
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-methylpropanamide has a molecular weight of 604.69 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylpropanamide is sourced from PubChem (CID 138603539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).