N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C28H30ClF3N8O2 — CID 157041686

IUPACN-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30ClF3N8O2/c1-4-39-9-11-40(12-10-39)16-18-5-6-19(13-21(18)28(30,31)32)36-27-37-26-25(38(27)3)24(29)22(15-34-26)42-20-7-8-33-23(14-20)35-17(2)41/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,33,35,41)(H,34,36,37)
InChIKeyUIDHJDPPHAUCDC-UHFFFAOYSA-N
MW603.05 g/mol
LogP5.67
Rot. Bonds8

About N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041686) has the molecular formula C28H30ClF3N8O2 and a molecular weight of 603.05 g/mol. Its IUPAC name is N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041686
Molecular FormulaC28H30ClF3N8O2
Molecular Weight603.05 g/mol
Exact Mass602.21
IUPAC NameN-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H30ClF3N8O2/c1-4-39-9-11-40(12-10-39)16-18-5-6-19(13-21(18)28(30,31)32)36-27-37-26-25(38(27)3)24(29)22(15-34-26)42-20-7-8-33-23(14-20)35-17(2)41/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,33,35,41)(H,34,36,37)
InChIKeyUIDHJDPPHAUCDC-UHFFFAOYSA-N
XLogP5.67
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.05
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041686) is N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CCN1CCN(Cc2ccc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is UIDHJDPPHAUCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O2/c1-4-39-9-11-40(12-10-39)16-18-5-6-19(13-21(18)28(30,31)32)36-27-37-26-25(38(27)3)24(29)22(15-34-26)42-20-7-8-33-23(14-20)35-17(2)41/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,33,35,41)(H,34,36,37).
What are the key properties of N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 603.05 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).