N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

C37H41FN10O2 — CID 137055277

IUPACN-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4nccc(-c5cc(F)cc(NCCN(C)C)c5)c4[nH]2)nn3C2CCCCO2)c1
InChIInChI=1S/C37H41FN10O2/c1-4-5-8-31(49)43-28-17-24(20-39-22-28)25-18-30-34(46-48(37(30)42-21-25)32-9-6-7-14-50-32)36-44-33-29(10-11-41-35(33)45-36)23-15-26(38)19-27(16-23)40-12-13-47(2)3/h10-11,15-22,32,40H,4-9,12-14H2,1-3H3,(H,43,49)(H,41,44,45)
InChIKeyHKIYHUFMENNSMH-UHFFFAOYSA-N
MW676.80 g/mol
LogP7.04
Rot. Bonds12

About N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 137055277) has the molecular formula C37H41FN10O2 and a molecular weight of 676.80 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
PubChem CID137055277
Molecular FormulaC37H41FN10O2
Molecular Weight676.80 g/mol
Exact Mass676.34
IUPAC NameN-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4nccc(-c5cc(F)cc(NCCN(C)C)c5)c4[nH]2)nn3C2CCCCO2)c1
InChIInChI=1S/C37H41FN10O2/c1-4-5-8-31(49)43-28-17-24(20-39-22-28)25-18-30-34(46-48(37(30)42-21-25)32-9-6-7-14-50-32)36-44-33-29(10-11-41-35(33)45-36)23-15-26(38)19-27(16-23)40-12-13-47(2)3/h10-11,15-22,32,40H,4-9,12-14H2,1-3H3,(H,43,49)(H,41,44,45)
InChIKeyHKIYHUFMENNSMH-UHFFFAOYSA-N
XLogP7.04
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?
The IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 137055277) is N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.
What is the SMILES notation for N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?
The canonical SMILES for N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2nc4nccc(-c5cc(F)cc(NCCN(C)C)c5)c4[nH]2)nn3C2CCCCO2)c1.
What is the InChIKey of N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?
The InChIKey is HKIYHUFMENNSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN10O2/c1-4-5-8-31(49)43-28-17-24(20-39-22-28)25-18-30-34(46-48(37(30)42-21-25)32-9-6-7-14-50-32)36-44-33-29(10-11-41-35(33)45-36)23-15-26(38)19-27(16-23)40-12-13-47(2)3/h10-11,15-22,32,40H,4-9,12-14H2,1-3H3,(H,43,49)(H,41,44,45).
What are the key properties of N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 676.80 g/mol, XLogP of 7.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 137055277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).