N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide

C27H30N8O3 — CID 144738134

IUPACN-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCCNC(=O)Nc1cn2nc(N3CC[C@H](NC(=O)c4cc(C)c(C)n(-c5ccccc5)c4=O)C3)ccc2n1
InChIInChI=1S/C27H30N8O3/c1-4-28-27(38)31-22-16-34-23(30-22)10-11-24(32-34)33-13-12-19(15-33)29-25(36)21-14-17(2)18(3)35(26(21)37)20-8-6-5-7-9-20/h5-11,14,16,19H,4,12-13,15H2,1-3H3,(H,29,36)(H2,28,31,38)/t19-/m0/s1
InChIKeyDCICWUWHAOJJLZ-IBGZPJMESA-N
MW514.59 g/mol
LogP2.65
Rot. Bonds6

About N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide

N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 144738134) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
PubChem CID144738134
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCCNC(=O)Nc1cn2nc(N3CC[C@H](NC(=O)c4cc(C)c(C)n(-c5ccccc5)c4=O)C3)ccc2n1
InChIInChI=1S/C27H30N8O3/c1-4-28-27(38)31-22-16-34-23(30-22)10-11-24(32-34)33-13-12-19(15-33)29-25(36)21-14-17(2)18(3)35(26(21)37)20-8-6-5-7-9-20/h5-11,14,16,19H,4,12-13,15H2,1-3H3,(H,29,36)(H2,28,31,38)/t19-/m0/s1
InChIKeyDCICWUWHAOJJLZ-IBGZPJMESA-N
XLogP2.65
TPSA125.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide 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-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide (CID 144738134) is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide is CCNC(=O)Nc1cn2nc(N3CC[C@H](NC(=O)c4cc(C)c(C)n(-c5ccccc5)c4=O)C3)ccc2n1.
What is the InChIKey of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is DCICWUWHAOJJLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N8O3/c1-4-28-27(38)31-22-16-34-23(30-22)10-11-24(32-34)33-13-12-19(15-33)29-25(36)21-14-17(2)18(3)35(26(21)37)20-8-6-5-7-9-20/h5-11,14,16,19H,4,12-13,15H2,1-3H3,(H,29,36)(H2,28,31,38)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?
N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-5,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 144738134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).