N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

C32H29ClFN7O2 — CID 86268239

IUPACN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1CCc1cnc2cccnn12
InChIInChI=1S/C32H29ClFN7O2/c1-20-8-9-23(17-22(20)10-11-25-19-37-29-7-4-14-38-41(25)29)31(42)36-15-16-40-24(18-35)12-13-28(40)32(43)39-21(2)30-26(33)5-3-6-27(30)34/h3-9,12-14,17,19,21H,10-11,15-16H2,1-2H3,(H,36,42)(H,39,43)/t21-/m0/s1
InChIKeyZVQAJZIDJUTGOZ-NRFANRHFSA-N
MW598.08 g/mol
LogP5.21
Rot. Bonds10

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 86268239) has the molecular formula C32H29ClFN7O2 and a molecular weight of 598.08 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
PubChem CID86268239
Molecular FormulaC32H29ClFN7O2
Molecular Weight598.08 g/mol
Exact Mass597.21
IUPAC NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1CCc1cnc2cccnn12
InChIInChI=1S/C32H29ClFN7O2/c1-20-8-9-23(17-22(20)10-11-25-19-37-29-7-4-14-38-41(25)29)31(42)36-15-16-40-24(18-35)12-13-28(40)32(43)39-21(2)30-26(33)5-3-6-27(30)34/h3-9,12-14,17,19,21H,10-11,15-16H2,1-2H3,(H,36,42)(H,39,43)/t21-/m0/s1
InChIKeyZVQAJZIDJUTGOZ-NRFANRHFSA-N
XLogP5.21
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.08
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(3-chloro-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 24896573
Rly-2608
CID 166822065
N-(3-Chloro-4-((4-methylpiperazin-1-yl)methyl)phenyl)-3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826800
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054453
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
CID 25057809
3-chloro-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 145506081
2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634736
2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634738
N-(6-(4-(4-Fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2,4-dimethyl-5-(pyridin-3-yl)benzamide
CID 118538663
4-chloro-2-fluoro-N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl) benzamide
CID 118538787
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)isoquinoline-7-carbox-amide
CID 118538919
N-(6-(4-(4-Fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-methyl-3-(pyridin-3-yl)benzamide
CID 118539001

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 86268239) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1CCc1cnc2cccnn12.
What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?
The InChIKey is ZVQAJZIDJUTGOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H29ClFN7O2/c1-20-8-9-23(17-22(20)10-11-25-19-37-29-7-4-14-38-41(25)29)31(42)36-15-16-40-24(18-35)12-13-28(40)32(43)39-21(2)30-26(33)5-3-6-27(30)34/h3-9,12-14,17,19,21H,10-11,15-16H2,1-2H3,(H,36,42)(H,39,43)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 598.08 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).