2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

C35H36FN7O2 — CID 145249783

IUPAC2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1[nH]c2ccc(-c3cncc(OC4CCNCC4)c3)nc2c1-c1nc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1
InChIInChI=1S/C35H36FN7O2/c1-21-32(34-31(39-21)8-7-29(40-34)23-17-27(20-38-19-23)45-25-9-11-37-12-10-25)35-41-30-6-4-5-28(33(30)42-35)22-15-24(36)18-26(16-22)44-14-13-43(2)3/h4-8,15-20,25,37,39H,9-14H2,1-3H3,(H,41,42)
InChIKeyDXTDTRJURBSWTI-UHFFFAOYSA-N
MW605.72 g/mol
LogP6.35
Rot. Bonds9

About 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 145249783) has the molecular formula C35H36FN7O2 and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID145249783
Molecular FormulaC35H36FN7O2
Molecular Weight605.72 g/mol
Exact Mass605.29
IUPAC Name2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1[nH]c2ccc(-c3cncc(OC4CCNCC4)c3)nc2c1-c1nc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1
InChIInChI=1S/C35H36FN7O2/c1-21-32(34-31(39-21)8-7-29(40-34)23-17-27(20-38-19-23)45-25-9-11-37-12-10-25)35-41-30-6-4-5-28(33(30)42-35)22-15-24(36)18-26(16-22)44-14-13-43(2)3/h4-8,15-20,25,37,39H,9-14H2,1-3H3,(H,41,42)
InChIKeyDXTDTRJURBSWTI-UHFFFAOYSA-N
XLogP6.35
TPSA103.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

Branosotine
CID 146450467
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 9798593
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-[3-(1H-indol-3-yl)-propyl]-amine
CID 11232913
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983495
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
4-N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidine-2,4-diamine
CID 10238471
N-(3-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 10288118

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 145249783) is 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1[nH]c2ccc(-c3cncc(OC4CCNCC4)c3)nc2c1-c1nc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1.
What is the InChIKey of 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is DXTDTRJURBSWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O2/c1-21-32(34-31(39-21)8-7-29(40-34)23-17-27(20-38-19-23)45-25-9-11-37-12-10-25)35-41-30-6-4-5-28(33(30)42-35)22-15-24(36)18-26(16-22)44-14-13-43(2)3/h4-8,15-20,25,37,39H,9-14H2,1-3H3,(H,41,42).
What are the key properties of 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 605.72 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[2-methyl-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 145249783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).