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

C34H36FN9O — CID 136938090

IUPACN-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H36FN9O/c1-43(2)12-9-37-26-16-23(15-25(35)19-26)28-7-8-38-33-31(28)39-34(40-33)32-29-18-22(5-6-30(29)41-42-32)24-17-27(21-36-20-24)45-14-13-44-10-3-4-11-44/h5-8,15-21,37H,3-4,9-14H2,1-2H3,(H,41,42)(H,38,39,40)
InChIKeyDDDXFVFCECLQJL-UHFFFAOYSA-N
MW605.72 g/mol
LogP5.82
Rot. Bonds11

About N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136938090) has the molecular formula C34H36FN9O and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID136938090
Molecular FormulaC34H36FN9O
Molecular Weight605.72 g/mol
Exact Mass605.30
IUPAC NameN-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H36FN9O/c1-43(2)12-9-37-26-16-23(15-25(35)19-26)28-7-8-38-33-31(28)39-34(40-33)32-29-18-22(5-6-30(29)41-42-32)24-17-27(21-36-20-24)45-14-13-44-10-3-4-11-44/h5-8,15-21,37H,3-4,9-14H2,1-2H3,(H,41,42)(H,38,39,40)
InChIKeyDDDXFVFCECLQJL-UHFFFAOYSA-N
XLogP5.82
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 136938090) is N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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(OCCN7CCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DDDXFVFCECLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O/c1-43(2)12-9-37-26-16-23(15-25(35)19-26)28-7-8-38-33-31(28)39-34(40-33)32-29-18-22(5-6-30(29)41-42-32)24-17-27(21-36-20-24)45-14-13-44-10-3-4-11-44/h5-8,15-21,37H,3-4,9-14H2,1-2H3,(H,41,42)(H,38,39,40).
What are the key properties of N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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-(2-pyrrolidin-1-ylethoxy)-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 605.72 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-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 136938090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).