N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C33H34FN9O — CID 137135581

IUPACN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H34FN9O/c1-43(2)12-11-37-24-14-21(13-23(34)17-24)27-7-10-38-32-30(27)39-33(40-32)31-28-16-20(3-4-29(28)41-42-31)22-15-26(19-36-18-22)44-25-5-8-35-9-6-25/h3-4,7,10,13-19,25,35,37H,5-6,8-9,11-12H2,1-2H3,(H,41,42)(H,38,39,40)
InChIKeyRITJCCPLCVSWCU-UHFFFAOYSA-N
MW591.70 g/mol
LogP5.47
Rot. Bonds9

About N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137135581) has the molecular formula C33H34FN9O and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137135581
Molecular FormulaC33H34FN9O
Molecular Weight591.70 g/mol
Exact Mass591.29
IUPAC NameN-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H34FN9O/c1-43(2)12-11-37-24-14-21(13-23(34)17-24)27-7-10-38-32-30(27)39-33(40-32)31-28-16-20(3-4-29(28)41-42-31)22-15-26(19-36-18-22)44-25-5-8-35-9-6-25/h3-4,7,10,13-19,25,35,37H,5-6,8-9,11-12H2,1-2H3,(H,41,42)(H,38,39,40)
InChIKeyRITJCCPLCVSWCU-UHFFFAOYSA-N
XLogP5.47
TPSA119.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137135581) is N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RITJCCPLCVSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O/c1-43(2)12-11-37-24-14-21(13-23(34)17-24)27-7-10-38-32-30(27)39-33(40-32)31-28-16-20(3-4-29(28)41-42-31)22-15-26(19-36-18-22)44-25-5-8-35-9-6-25/h3-4,7,10,13-19,25,35,37H,5-6,8-9,11-12H2,1-2H3,(H,41,42)(H,38,39,40).
What are the key properties of N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 591.70 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).