N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

C30H34FN7O2 — CID 90403220

IUPACN-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCN(CCOc2ccc(-c3cnc4nc(-c5cc(NC(=O)N6CCCC6)ccc5F)[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H34FN7O2/c1-36-12-14-37(15-13-36)16-17-40-24-7-4-21(5-8-24)22-18-27-29(32-20-22)35-28(34-27)25-19-23(6-9-26(25)31)33-30(39)38-10-2-3-11-38/h4-9,18-20H,2-3,10-17H2,1H3,(H,33,39)(H,32,34,35)
InChIKeyDVTOLXPNPHNWIB-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.68
Rot. Bonds7

About N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 90403220) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID90403220
Molecular FormulaC30H34FN7O2
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC NameN-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCN(CCOc2ccc(-c3cnc4nc(-c5cc(NC(=O)N6CCCC6)ccc5F)[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H34FN7O2/c1-36-12-14-37(15-13-36)16-17-40-24-7-4-21(5-8-24)22-18-27-29(32-20-22)35-28(34-27)25-19-23(6-9-26(25)31)33-30(39)38-10-2-3-11-38/h4-9,18-20H,2-3,10-17H2,1H3,(H,33,39)(H,32,34,35)
InChIKeyDVTOLXPNPHNWIB-UHFFFAOYSA-N
XLogP4.68
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 90403220) is N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is CN1CCN(CCOc2ccc(-c3cnc4nc(-c5cc(NC(=O)N6CCCC6)ccc5F)[nH]c4c3)cc2)CC1.
What is the InChIKey of N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DVTOLXPNPHNWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-36-12-14-37(15-13-36)16-17-40-24-7-4-21(5-8-24)22-18-27-29(32-20-22)35-28(34-27)25-19-23(6-9-26(25)31)33-30(39)38-10-2-3-11-38/h4-9,18-20H,2-3,10-17H2,1H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?
N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 90403220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).