N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C34H35FN8O — CID 137111409

IUPACN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H35FN8O/c1-43(2)12-11-38-25-14-22(13-24(35)17-25)28-7-10-39-34-29(28)18-32(40-34)33-30-16-21(3-4-31(30)41-42-33)23-15-27(20-37-19-23)44-26-5-8-36-9-6-26/h3-4,7,10,13-20,26,36,38H,5-6,8-9,11-12H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyWFCUBHZVVCGZNT-UHFFFAOYSA-N
MW590.71 g/mol
LogP6.08
Rot. Bonds9

About N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137111409) has the molecular formula C34H35FN8O and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137111409
Molecular FormulaC34H35FN8O
Molecular Weight590.71 g/mol
Exact Mass590.29
IUPAC NameN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H35FN8O/c1-43(2)12-11-38-25-14-22(13-24(35)17-25)28-7-10-39-34-29(28)18-32(40-34)33-30-16-21(3-4-31(30)41-42-33)23-15-27(20-37-19-23)44-26-5-8-36-9-6-26/h3-4,7,10,13-20,26,36,38H,5-6,8-9,11-12H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyWFCUBHZVVCGZNT-UHFFFAOYSA-N
XLogP6.08
TPSA106.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137111409) is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WFCUBHZVVCGZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O/c1-43(2)12-11-38-25-14-22(13-24(35)17-25)28-7-10-39-34-29(28)18-32(40-34)33-30-16-21(3-4-31(30)41-42-33)23-15-27(20-37-19-23)44-26-5-8-36-9-6-26/h3-4,7,10,13-20,26,36,38H,5-6,8-9,11-12H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 590.71 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137111409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).