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

C35H37FN8O — CID 137038394

IUPACN-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H37FN8O/c1-43(2)10-7-39-27-14-24(13-26(36)17-27)31-21-38-22-34-29(31)18-33(40-34)35-30-16-23(5-6-32(30)41-42-35)25-15-28(20-37-19-25)45-12-11-44-8-3-4-9-44/h5-6,13-22,39-40H,3-4,7-12H2,1-2H3,(H,41,42)
InChIKeyQTVAXHRLCNJMQO-UHFFFAOYSA-N
MW604.73 g/mol
LogP6.42
Rot. Bonds11

About N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137038394) has the molecular formula C35H37FN8O and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137038394
Molecular FormulaC35H37FN8O
Molecular Weight604.73 g/mol
Exact Mass604.31
IUPAC NameN-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H37FN8O/c1-43(2)10-7-39-27-14-24(13-26(36)17-27)31-21-38-22-34-29(31)18-33(40-34)35-30-16-23(5-6-32(30)41-42-35)25-15-28(20-37-19-25)45-12-11-44-8-3-4-9-44/h5-6,13-22,39-40H,3-4,7-12H2,1-2H3,(H,41,42)
InChIKeyQTVAXHRLCNJMQO-UHFFFAOYSA-N
XLogP6.42
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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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-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137038394) is N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QTVAXHRLCNJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O/c1-43(2)10-7-39-27-14-24(13-26(36)17-27)31-21-38-22-34-29(31)18-33(40-34)35-30-16-23(5-6-32(30)41-42-35)25-15-28(20-37-19-25)45-12-11-44-8-3-4-9-44/h5-6,13-22,39-40H,3-4,7-12H2,1-2H3,(H,41,42).
What are the key properties of N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 604.73 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137038394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).